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DOE OSTI2023

Foundations of machine learning for low-temperature plasmas: methods and case studies

Abstract Machine learning (ML) and artificial intelligence have proven to be an invaluable tool in tackling a vast array of scientific, engineering, and societal problems. The main drivers behind the recent proliferation of ML in practically all aspects of science and technology can be attributed to: (a) improved data acquisition and inexpensive data storage; (b) exponential growth in computing power; and (c) availability of open-source software and resources that have made the use of state-of-the-art ML algorithms widely accessible. The impact of ML on the field of low-temperature plasmas (LTPs) could be particularly significant in the emerging applications that involve plasma treatment of complex interfaces in areas ranging from the manufacture of microelectronics and processing of quantum materials, to the LTP-driven electrification of the chemical industry, and to medicine and biotechnology. This is primarily due to the complex and poorly-understood nature of the plasma-surface interactions in these applications that pose unique challenges to the modeling, diagnostics, and predictive control of LTPs. As the use of ML is becoming more prevalent, it is increasingly paramount for the LTP community to be able to critically analyze and assess the concepts and techniques behind data-driven approaches. To this end, the goal of this paper is to provide a tutorial overview of some of the widely-used ML methods that can be useful, amongst others, for discovering and correlating patterns in the data that may be otherwise impractical to decipher by human intuition alone, for learning multivariable nonlinear data-driven prediction models that are capable of describing the complex behavior of plasma interacting with interfaces, and for guiding the design of experiments to explore the parameter space of plasma-assisted processes in a systematic and resource-efficient manner. We illustrate the utility of various supervised, unsupervised and active learning methods using LTP datasets consisting of commonly-available, information-rich measurements (e.g. optical emission spectra, current–voltage characteristics, scanning electron microscope images, infrared surface temperature measurements, Fourier transform infrared spectra). All the ML demonstrations presented in this paper are carried out using open-source software; the datasets and codes are made publicly available. The FAIR guiding principles for scientific data management and stewardship can accelerate the adoption and development of ML in the LTP community.

Physics↗

NASA NTRS1978

A statistical technique for determining rainfall over land employing Nimbus-6 ESMR measurements

Statistical analysis is performed by first sampling three categories of Nimbus 6 ESMR brightness temperatures (representing rain over land, wet land surfaces without rain, and dry land surfaces), then testing these populations for uniqueness. A classification algorithm to delineate rain over land is developed. It is found that synoptic-scale rainfall over land, where surface thermodynamic temperatures are greater than 5 C and the vegetation is bereft of dew, can indeed be delineated despite the large ESMR-6 instantaneous field of view. However, some ambiguity exists in distinguishing between rainfall areas and wet land surfaces.

Rodgers, E.↗

NASA NTRS1991

Optimal design of solidification processes

An optimal design algorithm is presented for the analysis of general solidification processes, and is demonstrated for the growth of GaAs crystals in a Bridgman furnace. The system is optimal in the sense that the prespecified temperature distribution in the solidifying materials is obtained to maximize product quality. The optimization uses traditional numerical programming techniques which require the evaluation of cost and constraint functions and their sensitivities. The finite element method is incorporated to analyze the crystal solidification problem, evaluate the cost and constraint functions, and compute the sensitivities. These techniques are demonstrated in the crystal growth application by determining an optimal furnace wall temperature distribution to obtain the desired temperature profile in the crystal, and hence to maximize the crystal's quality. Several numerical optimization algorithms are studied to determine the proper convergence criteria, effective 1-D search strategies, appropriate forms of the cost and constraint functions, etc. In particular, we incorporate the conjugate gradient and quasi-Newton methods for unconstrained problems. The efficiency and effectiveness of each algorithm is presented in the example problem.

Dantzig, Jonathan A.↗

NASA NTRS2010

Using MERRA Gridded Innovations for Quantifying Uncertainties in Analysis Fields and Diagnosing Observing System Inhomogeneities

MERRA is a NASA reanalysis for the satellite era using a major new version of the Goddard Earth Observing System Data Assimilation System Version 5 (GEOS-5). The project focuses on historical analyses of the hydrological cycle on a broad range of weather and climate time scales and places the NASA EOS suite of observations in a climate context. The characterization of uncertainty in reanalysis fields is a commonly requested feature by users of such data. While intercomparison with reference data sets is common practice for ascertaining the realism of the datasets, such studies typically are restricted to long term climatological statistics and seldom provide state dependent measures of the uncertainties involved. In principle, variational data assimilation algorithms have the ability of producing error estimates for the analysis variables (typically surface pressure, winds, temperature, moisture and ozone) consistent with the assumed background and observation error statistics. However, these "perceived error estimates" are expensive to obtain and are limited by the somewhat simplistic errors assumed in the algorithm. The observation minus forecast residuals (innovations) by-product of any assimilation system constitutes a powerful tool for estimating the systematic and random errors in the analysis fields. Unfortunately, such data is usually not readily available with reanalysis products, often requiring the tedious decoding of large datasets and not so-user friendly file formats. With MERRA we have introduced a gridded version of the observations/innovations used in the assimilation process, using the same grid and data formats as the regular datasets. Such dataset empowers the user with the ability of conveniently performing observing system related analysis and error estimates. The scope of this dataset will be briefly described. We will present a systematic analysis of MERRA innovation time series for the conventional observing system, including maximum-likelihood estimates of background and observation errors, as well as global bias estimates. Starting with the joint PDF of innovations and analysis increments at observation locations we propose a technique for diagnosing bias among the observing systems, and document how these contextual biases have evolved during the satellite era covered by MERRA.

da Silva, Arlindo↗

NASA NTRSDate not supplied

Analysis of Cryogenic Propellant Liquefaction Rates in Cooled Constant-Wall-Temperature Tanks

NASA has been focused on developing technology that would allow the production of cryogenic propellants on the Lunar and Martian surfaces. Utilizing Lunar/Martian resources, the produced gaseous propellants must first be liquefied and stored prior to use on the Moon or Mars ascent vehicle. Liquefaction of cryogenic propellants is a necessary technical development to enable NASA’s future spaceflight goals. This paper presents an overview of a proposed model for a propellant liquefaction system, and the effect of tank wall temperatures on cryogenic propellant liquefaction rates. The propellant system was assumed to be a receiver of a gas from an In-Situ Resource Utilization (ISRU) harvester and condensed the gas by cooling the tank walls. First, the heat transfer principles pertinent to condensation are summarized, followed by an overview of the model which performed the analysis, including a summary of the Fortran algorithm implementation. The sensitivity of the condensation rate relative to varying tank wall temperatures is also discussed.

Anson Koch↗

DOE OSTI2022

An algorithm for physics informed scan path optimization in additive manufacturing

Site specific microstructure control is a critical research area within the field of additive manufacturing due to its potential to revolutionize part performance. One way to achieve site specific microstructure control is through control of the solidification conditions via the construction of intricate scan paths; however, the search space for such a problem is large. Previous attempts only considered the solidification conditions at the top surface while also requiring either lots of manual-fine tuning or large amounts of computational resources. This paper introduces a general method for scan path optimization which considers the solidification conditions in the bulk of the material without an increase in computational expense. This method consists of three core components:1. A heat transfer model for simulating the temperature field at a given time.2. A surrogate model which takes scan pattern information and temperature data and predicts the solidification conditions of the bulk as well as the meltpool depths for a spot melt.3. A decision algorithm to decide which spot melt should be printed next based on the outputs of the surrogate model.Each of these components can be changed without changing the overall method. Within this work, this method is applied in the creation of an algorithm containing a semi-analytic heat transfer model to simulate the temperature field, a fully convolutional neural network (FCNN) as the surrogate model, and a greedy decision algorithm. The resulting algorithm produced complex scan patterns which gave strong results for simulated microstructure control.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Exascale-capable cellular automaton for nucleation and grain growth

This model is a cellular automata-based algorithm used to predict grain-scale microstructure development. Nucleation and growth of existing grains are considered in an initially liquid domain, where the temperature field evolution is either driven through heat transport simulation data or a frozen temperature approximation (i.e., a constant cooling rate and a fixed thermal gradient). The growth of grains is based on the decentered octahedron algorithm published by Gandin and Rappaz (https://doi.org/10.1016/S1359-6454(96)00303-5), where the grain envelopes are tracked as approximations of the evolving dendritic growth front. The input heat transport data, which can come from simulation of an arbitrary processing technique, consists of coordinates and times at which said coordinates fall below the liquidus and solidus temperatures for the final time. As a result, only the final solidification of a given region is modeled (no remelting). The code is designed to be compatible with pre-Exascale architectures, and uses MPI and the Kokkos library to decompose the computational domain and offload solidification calculations to GPUs.

Rolchigo, MatthewR.↗

NASA NTRSDate not supplied

Analysis of Cryogenic Propellant Liquefaction Rates in Cooled Constant-Wall-TemperatureTanks

NASA has been focused on developing technology that would allow the production of cryogenic propellants on the Lunar and Martian surfaces. Utilizing Lunar/Martian resources, the produced gaseous propellants must first be liquefied and stored prior to use on the Moon or Mars ascent vehicle. Liquefaction of cryogenic propellants is a necessary technical development to enable NASA’s future spaceflight goals. This paper presents an overview of a proposed model for a propellant liquefaction system, and the effect of tank wall temperature and the ullage pressure control band on cryogenic propellant liquefaction rates. The propellant system was assumed to be a receiver of a gas from an In-Situ Resource Utilization (ISRU) harvester and condensed the gas by cooling the tank walls. First, the heat transfer principles pertinent to condensation are summarized, followed by an overview of the model which performed the analysis, including a summary of the Fortran algorithm implementation. The sensitivity of the condensation rate relative to varying tank wall temperatures is also discussed.

cryogenics↗

DOE OSTI2020

ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

We have performed ReaxFF molecular dynamics simulations of alkali metal–chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution function and the angular distribution function explain the inter-ionic structural and orientational arrangements of atoms during the simulation. The coordination number of water molecules in the solvation shell of ions increases with an increase in the radius of ions. We find that the self-diffusion coefficient of metal ions increases with a decrease in density under supercritical conditions due to the formation of voids within the system. The hydrogen bond dynamics has been interpreted by the residence time distribution of various ions, which shows Li+ having the highest water retaining capability. The void distribution within the system has been analyzed by using the Voronoi polyhedra algorithm providing an estimation of void formation within the system at high temperatures. We observe the formation of salt clusters of Na+ and K+ at low densities due to the loss of dielectric constants of ions. The diffusion of ions gets altered dramatically due to the formation of voids and nucleation of ions in the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

PTT System Design and Data Analysis for Improved Performance: Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

First Annual Report on Pulsed Thermal Tomography Nondestructive Evaluation of Additively Manufactured Reactor Materials and Components: Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components

Additive manufacturing (AM, or 3D printing) for commercial nuclear energy applications is an emerging method for cost-efficient manufacturing aimed at replacing aging nuclear reactor parts and reducing costs for new construction. Because of the geometry of metallic structures of interest for nuclear applications, which consist of planar primitives with no symmetry of revolution, limited options are available for nondestructive evaluation (NDE), either during or post manufacturing. Known material flaws in AM include low-density regions consisting of non-sintered powder, which have to be detected to ensure the safety of long-term performance nuclear reactor components. As a solution to NDE of AM, we are developing pulsed thermal tomography (PTT) models and depth inversion algorithms for 3D imaging. PTT has many advantages because the method is non-contact and allows for in-service, NDE of AM nuclear reactor parts. By analyzing transients of surface temperature response due to internal thermal resistances, one can obtain 3D reconstructions of material effusivity using a unique inversion algorithm developed at Argonne. This report provides results of preliminary performance evaluation of PTT capability in detection of flaws in metallic structures, as well imaging complex geometry AM structures. Performance of PTT was investigated through modeling and experiments, Computer models of PTT were developed using COMSOL Heat Transfer module. Defects were modeled as cylindrical flat bottom holes (FBH), which is a common model of calibrated material flaws in thermal tomography experiments. Materials considered in this study include stainless steel 316 (SS316), stainless steel 304 (SS304), and Inconel 718. Theoretical analyses were conducted to validate inversion of simulated PTT data with COMSOL for a plate. Subsequently, 3D reconstructions were performed on COMSOL simulations for FBH, revealing a decrease in spatial resolution over depth due to thermal diffusion. The results of this study show that the performance of the inversion algorithm for detecting smaller defects depends strongly on the depth of the defect as well as the incident heat flux. The size of detectable defect was estimated by fitting a Gaussian function to surface temperature profile. The criteria for detectability was taken as 20mK noise equivalent temperature difference (NETD), which is currently the sensitivity limit of high-performance infrared cameras. It was determined through computer simulations that the smallest detectable FBH in SS316 has a 50µm diameter and is located 0.5mm below the plate surface. Preliminary experimental studies were performed to evaluate PTT performance in detecting calibrated flaws using metallic specimens with AM defects simulated as drilled-in FBH’s. High strength Stainless Steel 316 and Inconel 718 alloys were considered, as well as lower grade Stainless Steel 304, Nickel 200, and Hastelloy C276. Specimens investigated in this report consisted of approximately 1/4in-thick plates made out of these alloys using conventional manufacturing methods. The diameters of FBH’s varied from 1mm to 8mm, and their depths below the plate flat surface varied between 1mm and 6mm. The size of the smallest FBH was limited to 1mm because conventional mechanical drills were used for creating the holes. PTT imaging results have shown that 1mm-diameter FBH located 1mm and 2mm below the surface were detectable. Larger size FBH were detectable at greater depth. For example, 6mm-diameter FBH could be detected at 8mm depth. Image contrast varied slightly between the specimens, with the best reconstructions obtained in SS316 and C276 plates. Finally, PTT capability in imaging several AM structures fabricated from Inconel 718 (IN718) powder feedstock was investigated. The AM structures have complex geometry, but do not have calibrated internal defects. The objective is to determine PTT settings, such as the total integration time, for imaging of representative AM structures. A new FLIR X8500sc IR camera with higher spatial resolution (1280x1024 at 181Hz frame rate) was integrated into the PTT laboratory setup. Software tools were developed to ensure compatibility of new camera files with legacy effusivity reconstruction codes. The new camera was used to obtain 3-D reconstructions of AM IN718 nozzle plate and a particle filter plate. It was shown that PTT can scan through 2/3in-thick Inconel 718 plates in approximately 15s. Several modes of 3-D data visualization were explored, including using ImageJ and MATLAB software packages. The results demonstrate the capability of PTT in 3-D imaging of complex geometry AM structures. Intermediate results demonstrated in this report will be developed further to investigate detection of flaws in AM specimens.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1990

Collision-induced gas phase dissociation rates

The Landau-Zener theory of reactive cross sections was applied to diatomic molecules dissociating from a ladder of vibrational states. The result predicts a dissociation rate that is quite well duplicated by an Arrhenius function having a preexponential temperature dependence of about T(sub -1/2), at least for inert collision partners. This relation fits experimental data reasonably well. The theory is then used to calculate the effect of vibrational nonequilibrium on dissociation rate. For Morse oscillators, the results are about the same as given by Hammerling, Kivel, and Teare in their analytic approximation for harmonic oscillators, though at very high temperature a correction for the partition function limit is included. The empirical correction for vibration nonequilibrium proposed by Park, which is a convenient algorithm for CFD calculations, is modified to prevent a drastic underestimation of dissociation rates that occurs with this method when vibrational temperature is much smaller than the kinetic temperature of the gas.

Hansen, C. Frederick↗

NASA NTRS2010

Improving Forecast Skill by Assimilation of AIRS Temperature Soundings

AIRS was launched on EOS Aqua on May 4, 2002, together with AMSU-A and HSB, to form a next generation polar orbiting infrared and microwave atmospheric sounding system. The primary products of AIRS/AMSU-A are twice daily global fields of atmospheric temperature-humidity profiles, ozone profiles, sea/land surface skin temperature, and cloud related parameters including OLR. The AIRS Version 5 retrieval algorithm, is now being used operationally at the Goddard DISC in the routine generation of geophysical parameters derived from AIRS/AMSU data. A major innovation in Version 5 is the ability to generate case-by-case level-by-level error estimates delta T(p) for retrieved quantities and the use of these error estimates for Quality Control. We conducted a number of data assimilation experiments using the NASA GEOS-5 Data Assimilation System as a step toward finding an optimum balance of spatial coverage and sounding accuracy with regard to improving forecast skill. The model was run at a horizontal resolution of 0.5 deg. latitude X 0.67 deg longitude with 72 vertical levels. These experiments were run during four different seasons, each using a different year. The AIRS temperature profiles were presented to the GEOS-5 analysis as rawinsonde profiles, and the profile error estimates delta (p) were used as the uncertainty for each measurement in the data assimilation process. We compared forecasts analyses generated from the analyses done by assimilation of AIRS temperature profiles with three different sets of thresholds; Standard, Medium, and Tight. Assimilation of Quality Controlled AIRS temperature profiles significantly improve 5-7 day forecast skill compared to that obtained without the benefit of AIRS data in all of the cases studied. In addition, assimilation of Quality Controlled AIRS temperature soundings performs better than assimilation of AIRS observed radiances. Based on the experiments shown, Tight Quality Control of AIRS temperature profile performs best on the average from the perspective of improving Global 7 day forecast skill.

Susskind, Joel↗

NASA NTRS1980

Accuracies of three computationally efficient algorithms for computing atmospheric transmittances

Three algorithms for calculating polychromatic atmospheric transmittance functions have been tested using a set of eleven distinct temperature profiles in order to compare transmittance accuracies achievable by the three methods. The comparison of rms errors demonstrates that the iterative method of McMillin and Fleming (1976) is the most accurate of the efficient algorithms currently available for gases with constant mixing ratios; its accuracy approaches that of the spectroscopic parameters and the computational approximations used in the ground-truth line-by-line calculations. The method of Arking et al. (1974), while less accurate, has the advantage of being perfectly general and easily adapted to cases where spectral bandwidths are varied

Mcmillin, L. M.↗

NASA NTRS2007

Physical Retrieval of Surface Emissivity Spectrum from Hyperspectral Infrared Radiances

Retrieval of temperature, moisture profiles and surface skin temperature from hyperspectral infrared (IR) radiances requires spectral information about the surface emissivity. Using constant or inaccurate surface emissivities typically results in large retrieval errors, particularly over semi-arid or arid areas where the variation in emissivity spectrum is large both spectrally and spatially. In this study, a physically based algorithm has been developed to retrieve a hyperspectral IR emissivity spectrum simultaneously with the temperature and moisture profiles, as well as the surface skin temperature. To make the solution stable and efficient, the hyperspectral emissivity spectrum is represented by eigenvectors, derived from the laboratory measured hyperspectral emissivity database, in the retrieval process. Experience with AIRS (Atmospheric InfraRed Sounder) radiances shows that a simultaneous retrieval of the emissivity spectrum and the sounding improves the surface skin temperature as well as temperature and moisture profiles, particularly in the near surface layer.

Li, Jun↗

DOE OSTI2026

Can ERA5 Be Used to Study Mesoscale Convective System Climatological Characteristics?

Mesoscale convective systems (MCSs) produce more than half of tropical rainfall and are central to the global hydrologic cycle. As the climate warms, environments favorable for MCSs may become more common; however, limited observational records hamper understanding of how MCSs respond to variations and changes in their environments. Here, we evaluate how well MCSs are represented in ERA5, a widely used global high‐resolution reanalysis product. Using PyFLEXTRKR, which jointly tracks top‐of‐atmosphere infrared brightness temperature and surface precipitation, we identified MCSs in ERA5 and compared them with those identified in satellite observations using the same detection algorithm. This comparison analysis spans 2007–2020 using hourly data at 0.25° horizontal resolution focusing over the tropics. ERA5 reproduces observed brightness‐temperature statistics and captures the geographic distribution and seasonal and diurnal cycles of MCS cold cloud shields. However, ERA5 precipitation exhibits an intensity bias—too much light rain and too little heavy rain—which shifts the rain‐rate distribution and reduces the frequency of MCSs relative to observations. Within MCSs, ERA5 precipitation exhibits the same pattern of bias, yielding a systematic underestimation of MCS precipitation intensity. Consistent with these biases, ERA5 underestimates the contribution of MCS to tropical rainfall by 25%–34% in key regions. Overall, ERA5 is suitable for studying MCS cold cloud‐shield climatology and evolution, but precipitation‐based MCS characteristics (including event‐level precipitation features and the geospatial distribution of MCS precipitation) should be interpreted with caution. These findings clarify which aspects of MCS behavior are robustly represented in ERA5 for climatological applications.

mesoscale convection↗

DOE OSTI2025

Application of a Physics-Informed Convolutional Neural Network for Monitoring the Temperature Fields in High-Temperature Gas Reactors

Here, this work presents current advances in applying a physics-informed convolutional neural network (CNN) to evaluate temperature distributions in advanced reactors. Our goal is to demonstrate that the CNN can reconstruct temperature fields within the solid region of a prismatic fuel assembly in a high-temperature gas reactor (HTGR) with sensor data available in only a few cooling channels. Before that, we showcase the superior performance of the physics-informed CNN in comparison to a purely data-driven multilayer perceptron (MLP), considering a canonical heated channel setup. This analysis shows the advantages of our approach and justifies its choice. The datasets employed here are obtained upon numerical simulations performed with codes under the Nuclear Energy Advanced Modeling and Simulation program. This work is important, as industry experience indicates that the assembly material in HTGR concepts is prone to large thermal-mechanical loads nearing operational limits. This makes it crucial to characterize peak temperatures and their distributions near hot spots. Modern thermocouples are unreliable in these types of harsh environments because of the high neutron fluxes and elevated temperatures involved. The CNN-based field reconstruction represents an attractive solution, enabling sensor arrays in less aggressive locations and augmenting indirect predictions for less accessible regions. The results show that the CNN reduces prediction errors by orders of magnitude in comparison to the MLP, considering the simple yet well-representative heated channel case. In the case of the HTGR fuel assembly, the CNN can successfully reconstruct temperature fields over various cooling regimes. Furthermore, we also explore the algorithm’s ability to detect abnormalities. Interestingly, the CNN proves it has the capacity to detect blockage in one of the noninstrumented cooling channels.

Machine learning↗

DOE OSTI2020

Neural Learning Based Blind Source Separation for Detection of Material Defects in Pulsed Thermography Images

In this paper, we introduce a neural learning-based approach to blind source separation for detection of material flaws in pulsed thermography (PT) images. This approach can be used to detect internal defects (pores) in metallic Additively Manufactured (AM) materials. Such defects occur in high-strength alloys produced with direct laser sintering AM method for nuclear energy applications. Pulsed thermal imaging system utilizes a high intensity flash lamp to rapidly heat surface of sample, a high sensitivity infrared camera to capture data of surface temperature variations. The data cube obtained with PT (stack of surface temperature images at different times) can be analyzed with image processing algorithms to detect material defects. Compared with conventional nondestructive evaluation (NDE) methods, such as digital radiography and ultrasonic testing, the PT pulsed infrared thermal detection technique has advantages of one-sided non-contact measurements, fast processing of large sample areas captured in one image. Detection of small material defects requires finding features in thermal images, which have signal contrast levels approaching sensitivity limit of IR camera. In this study, an optimized Neural Learning based Blind Source Separation (NLBSS) algorithm, including Principal Component Analysis (PCA), and Independent Component Analysis (ICA) is demonstrated to automatically extract principal temporal and spatial features of thermography frames to enhance flaw detection. By using the NLBSS algorithm, material internal defects can be automatically detected. Furthermore, this processing approach compensates for experimental thermal imaging artifacts, such as noise and uneven heating. By merging artificial intelligence with the photothermic, the NDE system detects internal calibrated defects of various sizes and depths in AM nuclear-grade metallic alloys.

Zhang, Xin↗