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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Direct Estimation of Parameters in ODE Models Using WENDy: Weak-Form Estimation of Nonlinear Dynamics

Abstract We introduce the Weak-form Estimation of Nonlinear Dynamics (WENDy) method for estimating model parameters for non-linear systems of ODEs. Without relying on any numerical differential equation solvers, WENDy computes accurate estimates and is robust to large (biologically relevant) levels of measurement noise. For low dimensional systems with modest amounts of data, WENDy is competitive with conventional forward solver-based nonlinear least squares methods in terms of speed and accuracy. For both higher dimensional systems and stiff systems, WENDy is typically both faster (often by orders of magnitude) and more accurate than forward solver-based approaches. The core mathematical idea involves an efficient conversion of the strong form representation of a model to its weak form, and then solving a regression problem to perform parameter inference. The core statistical idea rests on the Errors-In-Variables framework, which necessitates the use of the iteratively reweighted least squares algorithm. Further improvements are obtained by using orthonormal test functions, created from a set of $$C^{\infty }$$ C ∞ bump functions of varying support sizes.We demonstrate the high robustness and computational efficiency by applying WENDy to estimate parameters in some common models from population biology, neuroscience, and biochemistry, including logistic growth, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark model. Software and code for reproducing the examples is available at https://github.com/MathBioCU/WENDy .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Field validation of isotropic analytical models for simulating fabric shades

Fabric roller shades are common shading materials used in commercial and residential buildings. Accurately characterizing and modeling shades helps practitioners select the appropriate product and its control strategy based on climate and occupants' priorities, such as visual comfort and view to outdoors. Previous studies established a generalized method for modeling complex fenestration systems using data-driven tabulated bidirectional scattering distribution functions. However, deploying such a method at scale to all fabric shading products on the market is too costly and time-consuming. Analytical models that are based on a limited set of measurements (e.g., normal-normal and normal-hemispherical visible transmittance and reflectance, and directional cut-off angles) can be used to model the wide variety of shading products on the market. This study evaluates the performance of two isotropic analytical models, Roos-Wienold and Modified-Kotey, for modeling fabric roller shades, with a focus on the model's ability to predict occupant visual comfort. The performance evaluation was conducted through laboratory and field measurements and simulations. The results showed that both models are sufficient for predicting vertical illuminance at seated eye-level. Roos-Wienold model was able to predict binary visual comfort classification (glare/no-glare) under a wide range of luminance conditions, while Modified-Kotey model did not perform as well under high-contrast low-adaptation conditions. Both models are insufficient in predicting visual comfort at a four-point scale (e.g., imperceptible, perceptible, disturbing, intolerable). The two isotropic models become less accurate when the fabric exhibits high anisotropy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗
DOE OSTI2023

An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices

With relevant chemical space growing larger and larger by the day, the ability to extend computational tractability over that larger space is of paramount importance in virtually all fields of science. The solution we aim to provide here for this issue is in the form of the generalized many-body expansion for building density matrices (GMBE-DM) based on the set-theoretical derivation with overlapping fragments, through which the energy can be obtained by a single Fock build. In combination with the purification scheme and the truncation at the one-body level, the DM-based GMBE(1)-DM-P approach shows both highly accurate absolute and relative energies for medium-to-large size water clusters with about an order of magnitude better than the corresponding energy-based GMBE(1) scheme. Simultaneously, GMBE(1)-DM-P is about an order of magnitude faster than the previously proposed MBE-DM scheme [F. Ballesteros and K. U. Lao, J. Chem. Theory Comput. 18, 179 (2022)] and is even faster than a supersystem calculation without significant parallelization to rescue the fragmentation method. For even more challenging systems including ion–water and ion–pair clusters, GMBE(1)-DM-P also performs about 3 and 30 times better than the energy-based GMBE(1) approach, respectively. In addition, this work provides the first overlapping fragmentation algorithm with a robust and effective binning scheme implemented internally in a popular quantum chemistry software package. Thus, GMBE(1)-DM-P opens a new door to accurately and efficiently describe noncovalent clusters using quantum mechanics.

Chemistry↗
DOE OSTI2026

Determination of proton PDF uncertainties with Markov chain Monte Carlo

We present an analysis of parton distribution functions (PDFs) of the proton using Markov chain Monte Carlo (MCMC) methods. The MCMC approach naturally implements Bayes’ theorem and, thus, provides a means to directly sample the underlying probability distribution—in this case, the probability distribution of the PDF parameters. This allows for a straightforward propagation of the resulting uncertainties into any PDF-dependent observable, preserving their simple probabilistic interpretation. In our analysis we include a broad set of deep inelastic scattering data from HERA, BCDMS and NMC experiments along with the Drell-Yan, 𝑊 and 𝑍 boson data from LHC and Tevatron experiments, which combined with theoretical calculations at next-to-next-to-leading order in QCD allow for realistic determination of PDFs. The main focus of this analysis is to explore alternative methods for PDF uncertainty estimation that are more firmly grounded in statistical principles. We show that the flexibility of the Bayes framework, allowing one, e.g., to account for non-Gaussianity or inconsistencies of datasets, is crucial to extract realistic uncertainties when such assumptions are not fulfilled. We also demonstrate that MCMC allows one to determine the Δ⁢𝜒 2 value corresponding to a given confidence level in the sample, which can, in turn, be used as a statistically well-founded tolerance criterion used in the Hessian method, thus addressing one of its main long-standing drawbacks.

Risse, Peter Clemens [Universität Münster (Germany↗
DOE OSTI2018

Residual tissue repositories as a resource for population-based cancer proteomic studies

Background: Mass spectrometry-based proteomics has become a powerful tool for the identification and quantification of proteins from a wide variety of biological specimens. To date, the majority of studies utilizing tissue samples have been carried out on prospectively collected fresh frozen or optimal cutting temperature (OCT) embedded specimens. However, such specimens are often difficult to obtain, in limited in supply, and clinical information and outcomes on patients are inherently delayed as compared to banked samples. Annotated formalin fixed, paraffin embedded (FFPE) tumor tissue specimens are available for research use from a variety of tissue banks, such as from the surveillance, epidemiology and end results (SEER) registries’ residual tissue repositories. Given the wealth of outcomes information associated with such samples, the reuse of archived FFPE blocks for deep proteomic characterization with mass spectrometry technologies would provide a valuable resource for population-based cancer studies. Further, due to the widespread availability of FFPE specimens, validation of specimen integrity opens the possibility for thousands of studies that can be conducted worldwide. Methods: To examine the suitability of the SEER repository tissues for proteomic and phosphoproteomic analysis, we analyzed 60 SEER patient samples, with time in storage ranging from 7 to 32 years; 60 samples with expression proteomics and 18 with phosphoproteomics, using isobaric labeling. Linear modeling and gene set enrichment analysis was used to evaluate the impacts of collection site and storage time. Results: All samples, regardless of age, yielded suitable protein mass after extraction for expression analysis and 18 samples yielded sufficient mass for phosphopeptide analysis. Although peptide, protein, and phosphopeptide identifications were reduced by 50, 20 and 76% respectively, from comparable OCT specimens, we found no statistically significant differences in protein quantitation correlating with collection site or specimen age. GSEA analysis of GOterm level measurements of protein abundance differences between FFPE and OCT embedded specimens suggest that the formalin fixation process may alter representation of protein categories in the resulting dataset. Conclusions: These studies demonstrate that residual FFPE tissue specimens, of varying age and collection site, are a promising source of protein for proteomic investigations if paired with rigorously verified mass spectrometry workflows.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1996

System Synthesis in Preliminary Aircraft Design using Statistical Methods

This paper documents an approach to conceptual and preliminary aircraft design in which system synthesis is achieved using statistical methods, specifically design of experiments (DOE) and response surface methodology (RSM). These methods are employed in order to more efficiently search the design space for optimum configurations. In particular, a methodology incorporating three uses of these techniques is presented. First, response surface equations are formed which represent aerodynamic analyses, in the form of regression polynomials, which are more sophisticated than generally available in early design stages. Next, a regression equation for an overall evaluation criterion is constructed for the purpose of constrained optimization at the system level. This optimization, though achieved in a innovative way, is still traditional in that it is a point design solution. The methodology put forward here remedies this by introducing uncertainty into the problem, resulting a solutions which are probabilistic in nature. DOE/RSM is used for the third time in this setting. The process is demonstrated through a detailed aero-propulsion optimization of a high speed civil transport. Fundamental goals of the methodology, then, are to introduce higher fidelity disciplinary analyses to the conceptual aircraft synthesis and provide a roadmap for transitioning from point solutions to probabalistic designs (and eventually robust ones).

DeLaurentis, Daniel↗
NASA NTRS1996

System Synthesis in Preliminary Aircraft Design Using Statistical Methods

This paper documents an approach to conceptual and early preliminary aircraft design in which system synthesis is achieved using statistical methods, specifically Design of Experiments (DOE) and Response Surface Methodology (RSM). These methods are employed in order to more efficiently search the design space for optimum configurations. In particular, a methodology incorporating three uses of these techniques is presented. First, response surface equations are formed which represent aerodynamic analyses, in the form of regression polynomials, which are more sophisticated than generally available in early design stages. Next, a regression equation for an Overall Evaluation Criterion is constructed for the purpose of constrained optimization at the system level. This optimization, though achieved in an innovative way, is still traditional in that it is a point design solution. The methodology put forward here remedies this by introducing uncertainty into the problem, resulting in solutions which are probabilistic in nature. DOE/RSM is used for the third time in this setting. The process is demonstrated through a detailed aero-propulsion optimization of a High Speed Civil Transport. Fundamental goals of the methodology, then, are to introduce higher fidelity disciplinary analyses to the conceptual aircraft synthesis and provide a roadmap for transitioning from point solutions to probabilistic designs (and eventually robust ones).

DeLaurentis, Daniel↗
NASA NTRSDate not supplied

Leading University Students to the Edge of Space

For over 16 years, the Louisiana Space Grant Consortium (LaSPACE), the NASA Balloon Program Office (BPO), and the NASA Columbia Scientific Balloon Facility (CSBF) have collaborated in a series of high altitude balloon-based programs involving hands-on authentic learning experiences that expose university students and other participants to technical skills, teamwork dynamics, and effective communication methods. Such programs go beyond what is possible to achieve in a normal classroom and help prepare future engineers and scientists for a successful aerospace workforce career. In our collaborative effort, LaSPACE has focused on the program content and student mentoring while NASA BPO and CSBF provide balloon flight support and operations. The entry-level Louisiana Aerospace Catalyst Experiences for Students (LaACES) builds students’ skills in basic electronics, sensor interfacing, real-time programming, mechanical development, and project management. These skills are then applied to the design, development, fabrication, and flight of a small (∼500 gram) balloon payload. Finally, the payloads are flight-tested to an altitude of ∼30 km using a 2 kg latex sounding balloon. The LaACES program includes a set of lectures, activities, and Arduino Mega based electronic kits that are used for skill building and as a core control system for the student payload. The more advanced High Altitude Student Platform (HASP) is designed to carry ∼twelve 3 to 20 kg student payloads to an altitude of about 36 kilometers with flight durations of 10 to 20 hours using a ∼311,500 cubic meter, zero pressure balloon. HASP provides all student payloads with power, downlink telemetry, uplink commanding, and real-time HD video for instrument control and assessment during the flight. While originally developed for university students, these programs have been adapted to projects focused on high school teachers as well as affecting minorities underrepresented in aerospace related science and engineering fields. We are now in the process of adapting the LaACES materials to a pre-engineering curriculum for high school students as well as for widespread access over the internet. During this presentation, we will provide details of both the LaACES and HASP programs, how these programs have engaged participants from all demographic groups, and our current plans for continuing and expanding upon our success.

University↗
DOE OSTI2022

Exploiting non-linear scales in galaxy–galaxy lensing and galaxy clustering: A forecast for the dark energy survey

ABSTRACT The combination of galaxy–galaxy lensing (GGL) and galaxy clustering is a powerful probe of low-redshift matter clustering, especially if it is extended to the non-linear regime. To this end, we use an N-body and halo occupation distribution (HOD) emulator method to model the redMaGiC sample of colour-selected passive galaxies in the Dark Energy Survey (DES), adding parameters that describe central galaxy incompleteness, galaxy assembly bias, and a scale-independent multiplicative lensing bias Alens. We use this emulator to forecast cosmological constraints attainable from the GGL surface density profile ΔΣ(rp) and the projected galaxy correlation function wp, gg(rp) in the final (Year 6) DES data set over scales $r_p=0.3\!-\!30.0\, h^{-1} \, \mathrm{Mpc}$. For a $3{{\ \rm per\ cent}}$ prior on Alens we forecast precisions of $1.9{{\ \rm per\ cent}}$, $2.0{{\ \rm per\ cent}}$, and $1.9{{\ \rm per\ cent}}$ on Ωm, σ8, and $S_8 \equiv \sigma _8\Omega _m^{0.5}$, marginalized over all halo occupation distribution (HOD) parameters as well as Alens. Adding scales $r_p=0.3\!-\!3.0\, h^{-1} \, \mathrm{Mpc}$ improves the S8 precision by a factor of ∼1.6 relative to a large scale ($3.0\!-\!30.0\, h^{-1} \, \mathrm{Mpc}$) analysis, equivalent to increasing the survey area by a factor of ∼2.6. Sharpening the Alens prior to $1{{\ \rm per\ cent}}$ further improves the S8 precision to $1.1{{\ \rm per\ cent}}$, and it amplifies the gain from including non-linear scales. Our emulator achieves per cent-level accuracy similar to the projected DES statistical uncertainties, demonstrating the feasibility of a fully non-linear analysis. Obtaining precise parameter constraints from multiple galaxy types and from measurements that span linear and non-linear clustering offers many opportunities for internal cross-checks, which can diagnose systematics and demonstrate the robustness of cosmological results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Quantifying the Diversity of an Atmospheric Aerosol Population in an Arctic Oil Field on a Single‐Particle Level

As the Arctic rapidly warms, sea ice extent is decreasing and oil and gas extraction activities are expanding. Local combustion emissions affect the Arctic atmospheric aerosol chemical mixing state (the distribution of chemical species across the aerosol population), which impacts climate-relevant properties. Bulk and single-particle measurements of submicron aerosols were conducted at Oliktok Point, Alaska within the North Slope of Alaska oil fields. In this work, we quantify aerosol diversity using online single-particle mass spectrometry data (32,880 individual particles), offline single-particle microscopy data (20,912 individual particles), and online bulk aerosol mass spectrometry and aethalometer data. This method was used to derive individual particle mass fractions for both refractory and non-refractory material within distinct particle types. Single-particle, average single-particle, and bulk population diversities (D i , D α , D γ , respectively) and mixing state indices (χ) were calculated for the data set. Calculated D i values were generally low (2.2 ± 0.6), as individual particle masses were dominated by a few chemical species of interest. Aged aerosol particles (those internally mixed with nitrate and/or sulfate) exhibited higher D i values (>3) compared to recently emitted (fresh) aerosol particles. During oil field plume periods, D α values approached three due to the abundance of diesel combustion particles, which were rich in sulfate, black carbon, and organic aerosol. Overall, the submicron aerosol population within the Arctic oil fields was found to be relatively externally mixed (χ < 50%), due to the constant local emissions within oil fields combining with background aerosol and locally emitted sea spray aerosol at the coastal site.

Wu, J.↗
DOE OSTI2019

A Quantitative Validation of the Control Banding Nanotool

Abstract Eleven years (by publication) years after the development and application of the control banding (CB) Nanotool for the qualitative assessment and control of engineered nanoparticles (ENP), there remains no quantitative gold standard to serve as an alternative to the qualitative assessment. Many CB models have been developed during the years subsequent to the initial development of the CB Nanotool and the literature continues to blossom with comparisons and applications of these various tools; however, these developments have hitherto been made in the absence of validating and verifying their effectiveness using existing, albeit limited, quantitative methods. This paper reviews the existing literature on the CB Nanotool to evaluate its effectiveness in a variety of settings and presents a summary of qualitative and quantitative information from its application in a broad range of ENP handling activities performed in two different research institutions. A total of 28 ENP activities were assessed using the CB Nanotool (Version 2.0). Due to the lack of guidance on a single exposure assessment methodology, a combination of real-time monitoring, filter analysis, and microscopic analysis was used to assess various quantitative metrics, including mass concentration, particle number concentration, and particle speciation. All the results indicated that the control outcomes from the CB Nanotool qualitative assessment were sufficient to prevent workers from being exposed to ENP at levels beyond established exposure limits or background levels. These data represent an independent quantitative validation of CB Nanotool risk level outcomes and give further credence to the use of the CB Nanotool to effectively control worker exposures in the absence of quantitative air monitoring results.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Practical benzylation of N,N -substituted ethanolamines related to chemical warfare agents for analysis and detection by Electron Ionization Gas Chromatography-Mass Spectrometry

The benzylation of three, low-molecular weight N,N-disubstituted ethanolamines related to chemical warfare agents (CWAs) to furnish derivatives with improved Gas Chromatography-Mass Spectrometry (GC-MS) profiles is described. Due to their low molecular weight and polar nature, N,N-disubstituted ethanolamines are notoriously difficult to detect by routine GC-MS analyses during Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency tests (PTs), particularly in scenarios when they are present at low levels (~1-10 ppm) amidst more abundant interferences. Our studies revealed that the optimal derivatization conditions involved the treatment of the ethanolamine with benzyl bromide in the presence of an inorganic base (e.g., Na 2 CO 3 ) in dichloromethane at 55 °C for 2 hours. This optimized set of conditions were then successfully applied to the derivatization of N,N-dimethylethanolamine, N,N-diethylethanolamine and N,N-diisopropylethanolamine present separately at 1 and 10 μg/mL concentrations in a glycerol-rich matrix sample featured in the 48 th OPCW PT. The benzylated derivatives of the three ethanolamines possessed retention times long enough to clear the massive glycerol-containing matrix interferences. In conclusion, the protocol herein is introduced as an alternative method for derivatization of these CWA and pharmaceutically important species and should find broad applicability in laboratories where their routine forensic analysis is carried out.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Target Selection and Sample Characterization for the DESI LOW-Z Secondary Target Program

Abstract We introduce the DESI LOW- Z Secondary Target Survey, which combines the wide-area capabilities of the Dark Energy Spectroscopic Instrument (DESI) with an efficient, low-redshift target selection method. Our selection consists of a set of color and surface brightness cuts, combined with modern machine-learning methods, to target low-redshift dwarf galaxies ( z < 0.03) between 19 < r < 21 with high completeness. We employ a convolutional neural network (CNN) to select high-priority targets. The LOW- Z survey has already obtained over 22,000 redshifts of dwarf galaxies ( M * < 10 9 M ⊙ ), comparable to the number of dwarf galaxies discovered in the Sloan Digital Sky Survey DR8 and GAMA. As a spare fiber survey, LOW- Z currently receives fiber allocation for just ∼50% of its targets. However, we estimate that our selection is highly complete: for galaxies at z < 0.03 within our magnitude limits, we achieve better than 95% completeness with ∼1% efficiency using catalog-level photometric cuts. We also demonstrate that our CNN selections z < 0.03 galaxies from the photometric cuts subsample at least 10 times more efficiently while maintaining high completeness. The full 5 yr DESI program will expand the LOW- Z sample, densely mapping the low-redshift Universe, providing an unprecedented sample of dwarf galaxies, and providing critical information about how to pursue effective and efficient low-redshift surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

Evaluation of a standard test method for total hemispherical emittance of surfaces from 293K to 1673K

Emittance tests were made on samples of Rene' 41, Haynes 188, and Inconel 625 superalloy metals in an evaluation of a standard test method for determining total hemispherical emittances of surfaces from 293 K to 1673 K. The intent of this evaluation was to address any problems encountered, check repeatability of measured emittances, and gain experience in use of the test procedure. Five test specimens were fabricated to prescribe test dimensions and surfaces cleaned of oil and residue. Three of these specimens were without oxidized surfaces and two with oxidized surfaces. The oxidized specimens were Rene' 41 and Haynes 188. The tests were conducted in a vacuum where the samples were resistance-heated to various temperature levels ranging from 503 K to 1293 K. The calculated results for emittance, in the worst case, were repeatable to a maximum spread to + or - 4% from the mean of five sets of plotted data for each specimen.

Compton, E. C.↗
NASA NTRS2001

Efficiency Improvements to the Displacement Based Multilevel Structural Optimization Algorithm

Multilevel Structural Optimization (MSO) continues to be an area of research interest in engineering optimization. In the present project, the weight optimization of beams and trusses using Displacement based Multilevel Structural Optimization (DMSO), a member of the MSO set of methodologies, is investigated. In the DMSO approach, the optimization task is subdivided into a single system and multiple subsystems level optimizations. The system level optimization minimizes the load unbalance resulting from the use of displacement functions to approximate the structural displacements. The function coefficients are then the design variables. Alternately, the system level optimization can be solved using the displacements themselves as design variables, as was shown in previous research. Both approaches ensure that the calculated loads match the applied loads. In the subsystems level, the weight of the structure is minimized using the element dimensions as design variables. The approach is expected to be very efficient for large structures, since parallel computing can be utilized in the different levels of the problem. In this paper, the method is applied to a one-dimensional beam and a large three-dimensional truss. The beam was tested to study possible simplifications to the system level optimization. In previous research, polynomials were used to approximate the global nodal displacements. The number of coefficients of the polynomials equally matched the number of degrees of freedom of the problem. Here it was desired to see if it is possible to only match a subset of the degrees of freedom in the system level. This would lead to a simplification of the system level, with a resulting increase in overall efficiency. However, the methods tested for this type of system level simplification did not yield positive results. The large truss was utilized to test further improvements in the efficiency of DMSO. In previous work, parallel processing was applied to the subsystems level, where the derivative verification feature of the optimizer NPSOL had been utilized in the optimizations. This resulted in large runtimes. In this paper, the optimizations were repeated without using the derivative verification, and the results are compared to those from the previous work. Also, the optimizations were run on both, a network of SUN workstations using the MPICH implementation of the Message Passing Interface (MPI) and on the faster Beowulf cluster at ICASE, NASA Langley Research Center, using the LAM implementation of UP]. The results on both systems were consistent and showed that it is not necessary to verify the derivatives and that this gives a large increase in efficiency of the DMSO algorithm.

Plunkett, C. L.↗
DOE OSTI2022

Application of Margin-Based Methods to Assess System Health

Health management of complex systems such as nuclear power plants is an essential task to guarantee system reliability. This task can be greatly enhanced by constantly monitoring asset status and performances and process such data (through anomaly detection, diagnostic, and prognostic computational algorithms) to identify asset degradation trends and faulty states. While such information and data are typically available for many of the assets, they are not propagated from the asset to the system level in order to identify the most critical assets and prioritize maintenance and surveillance activities. The main reason is driven by the fact that current reliability modeling techniques are inadequate to process such information/data. This is due to the nature of these techniques which are based on the concept of failure rate/probability that do not serve an operational context where quantitative asset health information is available. Simply stated, current reliability techniques serve a run-to-failure operational setting and not a predictive maintenance one where the goal is to perform maintenance and surveillance activities only when they are needed based on asset health. The risk informed asset management (RIAM) project is focusing on the development of a different kind of reliability modeling techniques designed to adequately serve a predictive operational setting. Such reliability techniques move aways from a failure rate/probability to a margin-based mindset where margin is here used as a metric to quantify asset health based only on current and past operational experience of the asset under consideration. In addition, margin-based reliability techniques are able to propagate asset health information from the component to system level and provide importance measure to each asset. This report summarizes a recent activity performed in collaboration with plant modernization pathway designed to integrate monitoring data into margin-based reliability models. Such activity focuses on a specific system of an existing nuclear power plant where large amount of historic monitoring data is used to monitor asset and system health.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

Recent advances in scanning transmission electron and scanning probe microscopies have opened unprecedented opportunities in probing the materials structural parameters and various functional properties in real space with an angstrom-level precision. This progress has been accompanied by exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extracting information from atomically resolved images including location of the atomic species and type of defects. We develop a “weakly-supervised” approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular “rotor”. In conclusion, this deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.

36 MATERIALS SCIENCE↗