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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 145 records · Page 8

Effect of stress and temperature on zero group velocity Lamb modes

Zero group velocity (ZGV) Lamb wave resonances are highly localized and sensitive to changes in material properties, making them a viable option for probing residual stresses and elastic nonlinearity through acoustoelastic effects. Temperature changes also influence ZGV modes and need to be accounted for, particularly when measuring the small frequency shifts associated with acoustoelastic effects. We use a laser-based ultrasonic system to measure the third-order elastic constants of several materials. A temperature compensation scheme is devised to remove the effects of temperature fluctuations from the measurements. Furthermore, the measured third-order elastic constants are used to predict the temperature dependence of the ZGV resonances using thermo-acoustoelasticity theory, and these predictions are compared to experimental measurements. We find that thermo-acoustoelasticity theory was unable to reliably predict the shift in ZGV resonances with temperature. These results could have important implications in understanding the limitations of thermo-acoustoelasticity theory and in developing precision ZGV resonance-based systems to detect and quantify residual stress in parts, a particularly relevant problem in additive manufacturing techniques including powder bed fusion and directed energy deposition.

Engineering↗

The relationship between gene traits and transcription in soil microbial communities varies by environmental stimulus

Codon and nucleotide frequencies are known to relate to the rate of gene transcription, yet how these traits shape transcriptional profiles of soil microbial communities remains unclear. Here we test the prediction that functional genes with high codon optimization and energetically lower cost nucleotides (i.e., nucleotides requiring less adenosine triphosphate (ATP) for synthesis) have higher transcriptional expression in a soil microbial community. In laboratory incubations, we subjected an agricultural soil to two separate short-term environmental changes: labile carbon (glucose) addition or a sudden 30-min increase in temperature from 20 °C to 60 °C. Using the total genomic codon frequencies to predict preferred codon usage for each taxon, we then estimated codon optimization for each transcript. On the community level, we found a higher average level of codon optimization after the addition of glucose. Synonymous nucleotide composition in the transcript pool also shifted towards energetically cheaper nucleotides, favoring uracil (U) over adenine (A) and cytosine (C) over guanine (G). Similarly, we found that encoded amino acid usage shifted towards energetically cheaper amino acids in response to labile carbon. In contrast, in communities responding to heat shock, there were no significant differences in the averaged gene traits of expressed transcripts. We used metagenome-assembled-genomes to further examine the ability of gene traits to predict transcriptional responses within and between taxa. We found that traits of individual genes could not reliably predict the level of transcription of a gene within or between taxa—highlighting the limits of this approach. However, we did find that when traits were averaged across several related genes, codon optimization was able to predict levels of transcription in metabolic pathways associated with growth and nutrient uptake in response to glucose. Similar relationships were not observed in response to heat, or for functions associated with stress—such as genes associated with sporulation or heat shock. These results demonstrate that gene traits, such as codon usage, nucleotide selection, and amino acid selection, relate to the transcriptional expression of genes in soil microbial communities and suggests that these relationships may be dependent on both gene function and the specific type of environmental stimuli.

Biological and medical sciences↗

Analysis of penetration and mixing of gas jets in supersonic cross flow

The JETPEN analysis for gas jets in a supersonic cross flow developed earlier at APL/JHU has been extended in several important ways. First, the treatment of cases with injection at angles other than 90 deg has been redone. Next, the second of the three regions formerly treated has been eliminated. Third, the region downstream of the Mach disk for underexpanded cases has been reformulated such that turbulent entrainment of main stream fluid into the plume is modeled, and the equations of motion are solved marching downstream. These changes now permit prediction of the variation in composition, mixing area growth and all other flow variables along the plume. The analysis has been verified by comparison of predictions and experiment over a wide range of conditions. The result is an analysis capable of reliable predictions of the major flowfield variables that can be run on a PC.

Billig, F. S.↗

Large-eddy simulation of a plane wake

Previously the theoretical development leading to the dynamic localization model (DLM) for large-eddy simulation (LES) was presented. The method has been successfully applied to isotropic turbulence, channel flow, and the flow over a backward-facing step. Here we apply the model to the computation of the temporally developing place wake. The two main objectives of this project are: (1) Use the model to perform an LES of a time developing plane wake and compare the results with direction numerical simulation (DNS) data to see if important statistical measures can be readily predicted, and to provide a relative evaluation of the several versions of the model in terms of predictive capability and cost; and (2) If the tests in (1) show that the model generates reliable predictions, then use the LES to study various aspects of the physics of turbulent wakes and mixing layers.

Ghosal, Sandip↗

Firefly: The Case for a Holistic Understanding of the Global Structure and Dynamics of the Sun and the Heliosphere

This white paper presents the current knowledge gaps in understanding how magnetic fields control solar (and by extension, stellar) activity in timescales from minutes to years and discusses a transformative observational approach to fill those gaps. The solar activity drives space weather as the result of dynamic magnetic fields forming in the solar interior and evolving continuously until reaching levels of complexity in the atmosphere that trigger eruptions. However, we do not fully understand how solar and, more generally, stellar magnetic fields are generated and how they evolve through the eruptive states. The major obstacle is our reliance on observations from a single viewpoint, particularly in the ecliptic plane. This vantage point can only provide limited information for (i) understanding the generation of solar magnetic fields deep in the convection zone; (ii) determining the origin of the solar cycle and predicting its timing and strength; (iii) explaining the causes of solar activity and their triggers; (iv) reliably predicting when and how CMEs will impact Earth and other planets; (v) fathoming the structure and dynamics of the corona as it creates the heliosphere; (vi) understanding the energization and transport of energetic particles; etc.

Nour E. Raouafi↗

Burner liner thermal/structural load modelling

The objective of this program is to develop a thermal data transfer computer program module for the burner liner thermal structural load modeling program. This will be accomplished by (1) reviewing existing methodologies for thermal data transfer and selecting three heat transfer codes for application in this program; (2) evaluating the selected codes to establish criteria for developing a computer program module to transfer thermal data from the heat transfer codes to selected stress analysis codes; (3) developing the automated thermal load transfer module; and (4) verifying and documenting the module. In aircraft turbine engine hot section components, cyclic thermal stresses are the most important damage mechanism. Consequently, accurate and reliable prediction of thermal loads is essential to improving durability. To achieve this goal, a considerable effort over the past 20 years has been devoted to the acquisition of engine temperature test data, as well as the development of accurate, reliable, and efficient computer codes for the prediction of steady state and transient temperatures and for the calculation of elastic and inelastic cyclic stresses and strains in hot section components. There is a need for continued development of these codes, because the availability of more accurate analysis techniques for complex configurations has enabled engine designers to use more sophisticated designs to achieve higher cycle efficiency and reduce weight.

Maffeo, R. J.↗

Graph neural networks for CO 2 solubility predictions in Deep Eutectic Solvents

Deep Eutectic Solvents (DESs) are a promising class of solvents for CO 2 capture. DESs are complex mixtures that can be designed to optimize CO solubility and overall capture process efficiency. However, the vast design landscape of DES mixtures makes experimental investigation prohibitive; as such, there is a need for computational models that can quickly and efficiently navigate the design space and inform data collection efforts. In this work, we propose Graph Neural Network (GNN) models for predicting CO 2 solubility for DESs; the GNN leverages a mixture graph representation that captures the molecular structure of the DES components as well as their intermolecular interactions. Here, we compare the GNN framework against alternative architectures (neural networks, graph convolution networks, and random forests) and data representations (molecular fingerprints, sigma profiles, and graphs). We show that the proposed approach offers superior predictive performance; specifically, we show that solubility can be predicted reliably directly from molecular structure (without the need of using sigma profiles as proposed in previous studies). This result is important, as obtaining sigma profiles requires expensive density functional theory computations. We also explored the ability of GNNs to predict solubility for new DES mixtures and operating conditions. We found that the model extrapolates across temperature reliably. However, we also found deficiencies in the ability of the model to predict solubility for DES mixtures, pressures, and molar ratio not included in the training sets; we show that this is due to an inherent lack of chemical diversity in datasets available in the literature. The proposed computational capabilities can thus help navigate the design space of DES and inform data collection efforts. Our models, data, and benchmarks are shared as Python code implemented in Jupyter notebooks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

System Predicts Critical Runway Performance Parameters

Runway-navigation-monitor (RNM) and critical-distances-process electronic equipment designed to provide pilot with timely and reliable predictive navigation information relating to takeoff, landing and runway-turnoff operations. Enables pilot to make critical decisions about runway maneuvers with high confidence during emergencies. Utilizes ground-referenced position data only to drive purely navigational monitor system independent of statuses of systems in aircraft.

Millen, Ernest W.↗

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

iPHoP: An integrated machine learning framework to maximize host prediction for metagenome-derived viruses of archaea and bacteria

The extraordinary diversity of viruses infecting bacteria and archaea is now primarily studied through metagenomics. While metagenomes enable high-throughput exploration of the viral sequence space, metagenome-derived sequences lack key information compared to isolated viruses, in particular host association. Different computational approaches are available to predict the host(s) of uncultivated viruses based on their genome sequences, but thus far individual approaches are limited either in precision or in recall, i.e., for a number of viruses they yield erroneous predictions or no prediction at all. Here, we describe iPHoP, a two-step framework that integrates multiple methods to reliably predict host taxonomy at the genus rank for a broad range of viruses infecting bacteria and archaea, while retaining a low false discovery rate. Based on a large dataset of metagenome-derived virus genomes from the IMG/VR database, we illustrate how iPHoP can provide extensive host prediction and guide further characterization of uncultivated viruses.

59 BASIC BIOLOGICAL SCIENCES↗

Regional climates in the GISS global circulation model - Synoptic-scale circulation

A major weakness of current general circulation models (GCMs) is their perceived inability to predict reliably the regional consequences of a global-scale change, and it is these regional-scale predictions that are necessary for studies of human-environmental response. For large areas of the extratropics, the local climate is controlled by the synoptic-scale atmospheric circulation, and it is the purpose of this paper to evaluate the synoptic-scale circulation of the Goddard Institute for Space Studies (GISS) GCM. A methodology for validating the daily synoptic circulation using Principal Component Analysis is described, and the methodology is then applied to the GCM simulation of sea level pressure over the continental United States (excluding Alaska). The analysis demonstrates that the GISS 4 x 5 deg GCM Model II effectively simulates the synoptic-scale atmospheric circulation over the United States. The modes of variance describing the atmospheric circulation of the model are comparable to those found in the observed data, and these modes explain similar amounts of variance in their respective datasets. The temporal behavior of these circulation modes in the synoptic time frame are also comparable.

Hewitson, B.↗

Recalibrating software reliability models

In spite of much research effort, there is no universally applicable software reliability growth model which can be trusted to give accurate predictions of reliability in all circumstances. Further, it is not even possible to decide a priori which of the many models is most suitable in a particular context. In an attempt to resolve this problem, techniques were developed whereby, for each program, the accuracy of various models can be analyzed. A user is thus enabled to select that model which is giving the most accurate reliability predicitons for the particular program under examination. One of these ways of analyzing predictive accuracy, called the u-plot, in fact allows a user to estimate the relationship between the predicted reliability and the true reliability. It is shown how this can be used to improve reliability predictions in a completely general way by a process of recalibration. Simulation results show that the technique gives improved reliability predictions in a large proportion of cases. However, a user does not need to trust the efficacy of recalibration, since the new reliability estimates prodcued by the technique are truly predictive and so their accuracy in a particular application can be judged using the earlier methods. The generality of this approach would therefore suggest that it be applied as a matter of course whenever a software reliability model is used.

Brocklehurst, Sarah↗

A New Approach for Calculating the Alpha-Decay Half-Life for the Heavy and Super-heavy Elements and an Exact A Priori Result for Beyllium-8

A new general method for calculating the alpha decay half-life is presented. The method predicts an a priori exact value for the beryllium-8 half-life. Beryllium-8 is an exception to the current alpha decay theory captured in the Geiger-Nuttal law. The new method predicts the beryllium-8 alpha half-life using only constants and measured isotopic mass. The method also reliably predicts all the heavier isotope alpha decay half-lives consistent with the Geiger-Nuttal law. With respect to current theory, the inability of the Geiger-Nuttal Law to predict the alpha-decay half-life in the case of beryllium-8 has led to consideration of other decay mechanisms for this isotope, such as fission for example. One result is that given the consistency of the new method presented here for all isotopes including an exact a priori result for beryllium-8, the evidence strongly suggests that the beryllium-8 decay is in fact an alpha decay. A second result is that the method definitively demonstrates that the entire rest mass of the two helium-4 electrons is converted to energy in the decay process and this energy becomes part of the emitted alpha particle kinetic energy.

07 ISOTOPE AND RADIATION SOURCES↗

Comparison of level-1 and level-2 buckling and postbuckling solutions

The accuracy of the solutions obtained with the Level-1 computational modules of DISDECO (Delft Interactive Shell Design Code) are investigated by comparing them with solutions obtained with ANILISA, a Level-2 computational module. Whereas the Level-1 solutions are based on the use of trigonometric functions to represent the out-of-plane displacement W and involve Galerkin type approximations to reduce the governing partial differential equations to simple algebraic expressions, the Level-2 solutions employ a truncated Fourier expansion in the circumferential direction and solve the resulting ordinary differential equations forming a nonlinear eigenvalue problem by a Stodola like technique. This involves the numerical integration of the set of ordinary differential equations, which in turn makes it possible to satisfy the specified boundary conditions exactly. It is shown that in many applications the Level-1 predictions concerning the critical buckling load of the perfect structure and its imperfection sensitivity are quite accurate and reliable. For those cases where this is not true, it is shown how the pre and postprocessing facilities of DISDECO can be used efficiently to arrive at a reliable prediction. This involves always the use of the Level-2 computational module ANILISA with its rigorous prebuckling solution and its feature which makes it possible to satisfy the specified boundary conditions exactly.

Arbocz, J.↗

Optimization of structures on the basis of fracture mechanics and reliability criteria

Systematic summary of factors which are involved in optimization of given structural configuration is part of report resulting from study of analysis of objective function. Predicted reliability of performance of finished structure is sharply dependent upon results of coupon tests. Optimization analysis developed by study also involves expected cost of proof testing.

Heer, E.↗

Data augmentation for disruption prediction via robust surrogate models

The goal of this work is to generate large statistically representative data sets to train machine learning models for disruption prediction provided by data from few existing discharges. Such a comprehensive training database is important to achieve satisfying and reliable prediction results in artificial neural network classifiers. Here, we aim for a robust augmentation of the training database for multivariate time series data using Student t process regression. We apply Student t process regression in a state space formulation via Bayesian filtering to tackle challenges imposed by outliers and noise in the training data set and to reduce the computational complexity. Thus, the method can also be used if the time resolution is high. We use an uncorrelated model for each dimension and impose correlations afterwards via colouring transformations. We demonstrate the efficacy of our approach on plasma diagnostics data of three different disruption classes from the DIII-D tokamak. To evaluate if the distribution of the generated data is similar to the training data, we additionally perform statistical analyses using methods from time series analysis, descriptive statistics and classic machine learning clustering algorithms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Data augmentation for disruption prediction via robust surrogate models

The goal of this work is to generate large statistically representative datasets to train machine learning models for disruption prediction provided by data from few existing discharges. Such a comprehensive training database is important to achieve satisfying and reliable prediction results in artificial neural network classifiers. Here, we aim for a robust augmentation of the training database for multivariate time series data using Student-t process regression. We apply Student-t process regression in a state space formulation via Bayesian filtering to tackle challenges imposed by outliers and noise in the training data set and to reduce the computational complexity. Thus, the method can also be used if the time resolution is high. We use an uncorrelated model for each dimension and impose correlations afterwards via coloring transformations. We demonstrate the efficacy of our approach on plasma diagnostics data of three different disruption classes from the DIII-D tokamak. To evaluate if the distribution of the generated data is similar to the training data, we additionally perform statistical analyses using methods from time series analysis, descriptive statistics, and classic machine learning clustering algorithms.

97 MATHEMATICS AND COMPUTING↗