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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A probabilistic inverse prediction method for predicting plutonium processing conditions

In the past decade, nuclear chemists and physicists have been conducting studies to investigate the signatures associated with the production of special nuclear material (SNM). In particular, these studies aim to determine how various processing parameters impact the physical, chemical, and morphological properties of the resulting special nuclear material. By better understanding how these properties relate to the processing parameters, scientists can better contribute to nuclear forensics investigations by quantifying their results and ultimately shortening the forensic timeline. This paper aims to statistically analyze and quantify the relationships that exist between the processing conditions used in these experiments and the various properties of the nuclear end-product by invoking inverse methods. In particular, these methods make use of Bayesian Adaptive Spline Surface models in conjunction with Bayesian model calibration techniques to probabilistically determine processing conditions as an inverse function of morphological characteristics. Not only does the model presented in this paper allow for providing point estimates of a sample of special nuclear material, but it also incorporates uncertainty into these predictions. This model proves sufficient for predicting processing conditions within a standard deviation of the observed processing conditions, on average, provides a solid foundation for future work in predicting processing conditions of particles of special nuclear material using only their observed morphological characteristics, and is generalizable to the field of chemometrics for applicability across different materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Value-of-Information Analysis of a Fracture Prediction Method

A core-based fracture prediction method is used to illustrate a Value of Information (VOI) decision-analysis protocol to inform completion decisions in tight-gas sandstones. The ratio of late host-rock cement to available pore volume or degradation index uses petrographic observations of cement distributions in core (including sidewall cores) to predict whether nearby but unsampled fractures (widths > 0.5 to 1 mm) are sealed (non-conductive) or open (conductive). Measurements from four sandstone plays suggest that the index correctly predicts open vs. sealed fractures with an accuracy in excess of 80%. The value added is calculated using Bayesian inference in which accuracy of the index serves as the likelihood of the prior distribution of open fractures to assess the posterior probability that data represent a useful predictor of producibility. VOI of the prediction method is more than three times the cost to acquire the data. VOI is most sensitive to play-specific geologic and cost parameters including cost to drill, expected revenue from a successful well, cost of completion, cost of acquiring data for the index, and fracture probability distributions. The approach provides a way to value acquiring fracture data and points to a need for zone-specific production data in tight-gas sandstones.

02 PETROLEUM↗
DOE OSTI2020

Initial development of a high temperature life prediction method directly accounting for variability in material properties

This report presents the initial development of a life prediction method that accounts for the variability of the material properties in Grade 91 steel. We account for material variability by both fitting a variable 3-parameter Weibull distribution to the rupture data of the material and by quantifying the effect that the creep deformation properties have on stresses via a Monte Carlo approach. To ensure a reasonable time frame when applying Monte Carlo to the creep stress, we propose a methodology that models the material as an extremely viscous Stokes flow with a non-Newtonian viscosity, therefore solving the problem in a single step. We use the final probabilistic model for structural failure developed in this document to evaluate a Flat Head Vessel designed with the Section III, Division 5 ASME Boiler Pressure and Vessel Code rules with a 100,000h design life and assess its probability of premature failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Robust Molecular Predictive Methods for Novel Polymer Discovery and Applications

Polymeric materials are ubiquitous in modern society and they play an instrumental role in almost all industries, undoubtedly including the energy and environment sectors. Increased demand of energy and awareness to sustainability both necessitates the development of novel polymers with enhanced properties. Unfortunately, their structural and behavioral complexity render such discovery challenging and impeded. To address this problem, scientists are developing various computational modeling techniques and leveraging their power to depict the relationship between structural characteristics of polymers and their properties (such as rheological behaviors), and use such prediction to guide the design and syntheses of novel polymeric materials with enhanced performances. Unfortunately, predicting the relationships between polymer structure and composition with rheological properties via atomistic modeling is still a major challenge because of the extended time and length scales involved. Studying dynamic shear viscosity and linear viscoelasticity using molecular models requires capabilities that have been elusive, including representation of large molecular weight chains with an effective internal scale capable of describing entanglement, shear-rates that are in the s-1 scale with accurate quantitative stresses, and chemically-realistic combinations of both homogeneous and heterogeneous systems. Motivated by these unmet challenges, the overall technical objective of this DOE-STTR Phase II project is to develop robust molecular predictive methods for advanced polymer discovery and applications and especially for designing and demonstrating the “smart” polymer-based waterflooding enhanced oil recovery (EOR) process. In particular, we apply state-of-the-art molecular modeling methods developed by our academic partner, Materials Stimulation Center (MSC) at California Institute of Technology (Caltech), to facilitate and accelerate the experimental discovery processes. During the Phase I of this project, we had focused on development and demonstration of the molecular modeling methods to describe rheological properties of non-Newtonian polymer fluids, and to improve our fundamental understandings of shear-thickening mechanism and kinetics. In Phase II, we further apply the theoretical models to guide our experimental programs to improve our design of smart rheology modifier (SRM) polymers and their optimization for EOR. Specifically, we have three objectives in the Phase II study: (1) to further improve out computational modeling methods, coupling with the advanced machine learning algorithms; (2) to develop cost-effective and efficient SRM-flooding process suitable for EOR applications under typical reservoir conditions; and (3) to further explore the application of our molecular predictive models for innovative material discovery in other industrial applications. The recent development of our multiscale predictive framework allows the successful prediction of rheological properties from the chemical structure for polymers of experimentally relevant molecular weights, and provides an in-silico machine learning engine for screening novel compositions and structures with optimized non-Newtonian response, required for both shear-thinning and shear-thickening applications. Our framework provides: (1) procedures and tools for systematic coarsening from atomistic models and reverse mapping of coarse-grain models to atomistic, (2) unique ab initio methods to characterize the atomistic origin of colloidal and interfacial interactions and phenomena, (3) systematic structure and composition builders based on practical descriptors that drive rheological changes in polymer melts and diluted polymer mixtures, (4) a rheological properties engine capable of predicting viscosity in the zero-shear limit and under realistic dynamic conditions (for shear-rates commensurate with experiments) for large heterogeneous systems, (5) coarse-grain force fields with improved non-bond descriptions based on accurate quantum mechanics, (6) an in-silico screening machine learning engine that feeds from the systematic model builders to cover the descriptors search space, computes the rheological properties from converged trajectories spanning sub-milliseconds and ranks them for each structure/composition using an automated viscosity-vs-shear rate fitness function that can be tuned for shear-thickening, shear-thinning and other rheological responses.

02 PETROLEUM↗
DOE OSTI2021

Global overview and major challenges of host prediction methods for uncultivated phages

Bacterial communities play critical roles across all of Earth’s biomes, affecting human health and global ecosystem functioning. They do so under strong constraints exerted by viruses, i.e., bacteriophages or “phages”. Phages can reshape bacterial communities’ structure, influence long-term evolution of bacterial populations, and alter host cell metabolism during infection. Metagenomics approaches, i.e., shotgun sequencing of environmental DNA or RNA, recently enabled large-scale exploration of phage genomic diversity, yielding several millions of phage genomes now to be further analyzed and characterized. One major challenge however is the lack of direct host information for these phages. Several methods and tools have been proposed to bioinformatically predict the potential host(s) of uncultivated phages based only on genome sequence information. Here we review these different approaches and highlight their distinct strengths and limitations. We also outline complementary experimental assays which are being proposed to validate and refine these bioinformatic predictions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Prediction Method for Catchment Efficiency Loss due to Coaxial Nozzle Wear in Powder Fed Directed Energy Deposition Systems

Abstract Powder fed laser directed energy deposition systems show significant promise and their widespread adoption could greatly advance manufacturing technology; however, a significant amount of gas atomized metal powder is wasted during material deposition. As contaminated powder must be collected and disposed of as hazardous waste, this process is often criticized for its low catchment efficiency. This presents potential implementation and scaling issues, as widespread use of this technology would directly increase the amount of contaminated powder in need of safe disposal. A direct contribution to this waste issue was identified in past work as wearing exterior and interior surfaces on a replaceable nozzle component within the additive head of such a system integrated into a hybrid manufacturing machine tool. A computational fluid dynamics simulation is developed specifically for use within the manufacturing process by predicting catchment efficiency losses before a deposition operation is performed. The model is robust enough to calculate a catchment efficiency estimate within a reasonable transition time before deposition and is designed to replace visual estimation of nozzle deterioration by the machine operator. Both of two previously identified wear modes are represented in the simulation. Their effects on powder stream geometry are discussed in detail and the results are compared with in-situ measurements of powder stream geometry and concentrations. The resulting work contributes to the growing understanding of using prediction and prevention methods on catchment efficiency related part defects within these systems.

DeWitte, Lisa↗
DOE OSTI2020

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Abstract We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a material’s composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm—namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10 4 or greater data points. We encourage evaluating materials ML algorithms on the Matbench benchmark and comparing them against the latest version of Automatminer.

36 MATERIALS SCIENCE↗
DOE OSTI2024

How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li 2 , Li 3 , and Li 4 clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Introduction to the Demonstration of Pyroshock Response Prediction Methods Using NASA ShockSat Data Virtual Collection

Mechanical shocks, particularly pyroshocks, are environments that all spacecraft and launch vehicles experience. Pyroshocks can be challenging design environments for space hardware because these events are often high frequency, high intensity transients. Furthermore, since design decisions must be made relatively early in the design phase, understanding, and accurately defining pyroshock excitation and the loads that it imparts on components is important to ensure the high reliability required of spacecraft and rockets. Here, general guidelines about shock transmission through spacecraft structures are provided in NASA and MIL handbooks and standards, but these are relatively broad guidelines, and recent studies have shown that more accurate and less-conservative predictions are needed. However, predicting shock response accurately is still a challenge because of the high frequencies in a pyroshock excitation.

Babuska, Vit [Sandia National Laboratories (SNL-NM↗
DOE OSTI2021

A method for predicting failure statistics for steady state elevated temperature structural components

This paper presents the initial development of a high temperature life prediction method that accounts for the variability in the material properties of Grade 91 steel. The method accounts for material variability by fitting a variable 3-parameter Weibull distribution to experimental rupture data and accounts for the variability of creep deformation on the steady-state stresses via a Monte Carlo approach. To ensure reasonable computational times, the model represents the material as an extremely viscous Stokes fluid with a non-Newtonian viscosity, therefore solving the stress relaxation problem with a steady, static, instead of transient, analysis. Furthermore, the complete statistical analysis combines this model for creep deformation with a probabilistic model for creep rupture to evaluate the probability of premature failure for a set of sample problems, comparing the predicted failure statistics to the design life predicted by the ASME Boiler and Pressure Vessel Code rules.

42 ENGINEERING↗
DOE OSTI2026

Evaluation of methods and improvement of predictions for specification properties of petroleum-based and alternative aviation fuels

To support our research and process modeling for liquid fuels, including blends, from petroleum and synthetic sources such as from biomass intermediates, we evaluated composition-based prediction methods and improved predictions for five key specification properties of petroleum-based and alternative aviation fuels, namely distillation temperatures (10 % distilled, t 10 , and final boiling point, t FBP ), density, flash point, net heat of combustion, and freezing point. The types of fuels included were petroleum-based jet fuels, jet-fuel surrogate mixtures, synthetic blending components obtained from different sources, and blends of Jet A with many synthetic blending components. Expanded datasets to update associated parameters allowed significant improvements for one of the prediction methods used in earlier work, namely the Modified Weighted Average method published initially by Shi et al. By considering the importance of lighter compounds for flash points and heavier compounds for freezing points, the revised Modified Weighted Average method was further improved. For liquid density, the revised Modified Weighted Average method gave the best overall results. The revised Modified Weighted Average method, the American Society for Testing and Materials D7215 method, and the D7215 method modified by another group gave comparable results for flash point, while the revised Modified Weighted Average and D3338 methods gave the best results for net heat of combustion. Freezing point was well predicted using the revised Modified Weighted Average method and showed the most significant improvements over current predictions. Distillation temperature t 10 was not well predicted, while t FBP was predicted with a mean absolute error comparable to experimental reproducibility.

09 BIOMASS FUELS↗