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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 sources NASA NTRS DOE OSTI

DOE OSTI2019

Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data

The ever-increasing power of modern super-computers, along with the availability of highly scalable atomistic simulation codes, has begun to revolutionize predictive modeling of materials. In particular, molecular dynamics (MD) has led to breakthrough advances in diverse fields, including tribology, catalysis, sensing, and nanoparticle self-assembly. Furthermore, recent integration of MD simulations with X-ray characterization has demonstrated promise in real-time 3-D characterization of materials on the atomic scale. The popularity of MD is driven by its applicability at disparate length/time scales, ranging from ab initio MD (hundreds of atoms and tens of picoseconds) to all-atom classical MD (millions of atoms over microseconds), and coarse-grained (CG) models (micrometers and tens of microseconds). Nevertheless, a substantial gap persists between AIMD, which is highly accurate but restricted to extremely small sizes, and those based on classical force fields (atomistic and CG) with limited accuracy but access to larger length/time scales. The accuracy and predictive power of classical MD simulations is dictated by the empirical force fields, and their capability to capture the relevant physics. Here, we discuss some of our recent work on the use of machine learning (ML) to combine the accuracy and flexibility of electronic structure calculations with the speed of classical potentials. Our ML framework attempts to bridge the significant gulf that exists between the handful of research groups that develop new interatomic potential models (often requiring several years of effort), and the increasingly large user community from academia and industry that applies these models. Our data-driven approach represents significant departure from the status quo and involves several steps including generation and manipulation of extensive training data sets through electronic structure calculations, defining novel potential functional forms, employing state-of-the-art ML algorithms to formulate highly optimized training procedures, and subsequently developing user-friendly workflow tools integrating these algorithms on high-performance computers (HPCs). Our ML approach shows marked success in developing force fields for a wide range of materials from metals, oxides, nitrides, and heterointerfaces to two-dimensional (2D) materials.

Chan, Henry↗

NASA NTRS2018

Applying Research-Based Training Principles: Towards Crew-Centered, Mission-Oriented Space Flight Training

This chapter describes a training approach that applies empirically derived principles of training to re-imagining the overall design of NASA’s space flight training program. The chapter is focused specifically on the design of astronaut training for NASA’s future deep space, exploration missions to Mars. We briefly describe NASA’s space flight training practices during the Apollo and Space Shuttle eras as well as NASA’s current practices for training astronauts for their missions to the International Space Station. We provide an overview of NASA’s current concepts for a mission to Mars to scope our training approach. We envision a new space flight training approach which we term “crew-centered, mission oriented” training, inspired by the design approach offered in the context of airline pilot training by Barshi (2015). We apply some of the training principles reviewed by Kole and his colleagues in the companion volume (Kole, Healy, Schneider & Barshi, 2019), as well as by other researchers in training science (e.g., Ericsson, Krampe, & Tesch-Römer, 1993; Healy & Bourne, 2012; Salas, Wilson, Priest and Guthrie, 2006), into real-world, practical guidelines for the particular context of training astronauts for a mission to Mars.processes over very long retention intervals.

Training↗

DOE OSTI2020

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this size-dependent structural motifs and their dynamical evolution has been of longstanding interest. Given the high computational cost of first-principles calculations, molecular modeling and atomistic simulations such as molecular dynamics (MD) has proven to be an important complementary tool to aid this understanding. Classical MD typically employ predefined functional forms which limits their ability to capture such complex size-dependent structural and dynamical transformation. Neural Network (NN) based potentials represent flexible alternatives and in principle, well-trained NN potentials can provide high level of flexibility, transferability and accuracy on-par with the reference model used for training. A major challenge, however, is that NN models are interpolative and requires large quantities (similar to 10 4 or greater) of training data to ensure that the model adequately samples the energy landscape both near and far-from-equilibrium. A highly desirable goal is minimize the number of training data, especially if the underlying reference model is first-principles based and hence expensive. In this work, we introduce an active learning (AL) scheme that trains a NN model on-the-fly with minimal amount of first-principles based training data. Our AL workflow is initiated with a sparse training dataset (similar to 1 to 5 data points) and is updated on-the-fly via a Nested Ensemble Monte Carlo scheme that iteratively queries the energy landscape in regions of failure and updates the training pool to improve the network performance. Using a representative system of gold clusters, we demonstrate that our AL workflow can train a NN with similar to 500 total reference calculations. Using an extensive DFT test set of similar to 1100 configurations, we show that our AL-NN is able to accurately predict both the DFT energies and the forces for clusters of a myriad of different sizes. Our NN predictions are within 30 meV/atom and 40 meV/angstrom of the reference DFT calculations. Moreover, our AL-NN model also adequately captures the various size-dependent structural and dynamical properties of gold clusters in excellent agreement with DFT calculations and available experiments. We finally show that our AL-NN model also captures bulk properties reasonably well, even though they were not included in the training data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

The Comprehensive LOFT

The training of pilots at major US air carriers has changed little over the years. These courses often begin in learning each and every sub-system of the particular airplane to be flown. The training course culminates in a series of training sessions in a full-motion, full-mission flight simulator. Most US airlines now incorporate one final simulator training session known as LOFT, Line Oriented Flight Training, where rather than going through a series of disconnected, isolated, flight maneuvers, the session is conducted as a flight from a departure airport to a destination airport. Flying for an Air Line, one is a Line Pilot, flying the "line." And so the LOFT session in the simulator is supposed to represent the reality of line operations and thus prepare the trainee to fly the line. But if the ultimate goal of the training is to produce a pilot who is ready to safely and efficiently fly the line, shouldn't all training be "line oriented"? This paper describes an approach to structuring airline flight training such that all training is "line oriented." This approach represents an opportunity to translate many of the training principles offered by Healy and her colleagues into training specifications.

Training Principles↗

NASA NTRS2017

ISS Training Best Practices and Lessons Learned

Training our crew members for long duration exploration-class missions (LDEM) will have to be qualitatively and quantitatively different from current training practices. However, there is much to be learned from the extensive experience NASA has gained in training crew members for missions on board the International Space Station (ISS). Furthermore, the operational experience on board the ISS provides valuable feedback concerning training effectiveness. Keeping in mind the vast differences between current ISS crew training and training for LDEM, the needs of future crew members, and the demands of future missions, this ongoing study seeks to document current training practices and lessons learned. The goal of the study is to provide input to the design of future crew training that takes as much advantage as possible of what has already been learned and avoids as much as possible past inefficiencies. Results from this study will be presented upon its completion. By researching established training principles, examining future needs, and by using current practices in spaceflight training as test beds, this research project is mitigating program risks and generating templates and requirements to meet future training needs.

ISS↗

NASA NTRS2018

ISS Training Best Practices and Lessons Learned

Training our crew members for long-duration Deep Space Transport (DST) missions will have to be qualitatively and quantitatively different from current training practices. However, there is much to be learned from the extensive experience NASA has gained in training crew members for missions on board the International Space Station (ISS). Furthermore, the operational experience on board the ISS provides valuable feedback concerning training effectiveness. Keeping in mind the vast differences between current ISS crew training and training for DST missions, the needs of future crew members, and the demands of future missions, this ongoing study seeks to document current training practices and lessons learned. The goal of the study is to provide input to the design of future crew training that takes as much advantage as possible of what has already been learned and avoids as much as possible past inefficiencies. Results from this study will be presented upon its completion. By researching established training principles, examining future needs, and by using current practices in spaceflight training as test beds, this research project is mitigating program risks and generating templates and requirements to meet future training needs.

training↗

NASA NTRS2009

Human Factors in Training

Future space missions will be significantly longer than current shuttle missions and new systems will be more complex than current systems. Increasing communication delays between crews and Earth-based support means that astronauts need to be prepared to handle the unexpected on their own. As crews become more autonomous, their potential span of control and required expertise must grow to match their autonomy. It is not possible to train for every eventuality ahead of time on the ground, or to maintain trained skills across long intervals of disuse. To adequately prepare NASA personnel for these challenges, new training approaches, methodologies, and tools are required. This research project aims at developing these training capabilities. By researching established training principles, examining future needs, and by using current practices in space flight training as test beds, both in Flight Controller and Crew Medical domains, this research project is mitigating program risks and generating templates and requirements to meet future training needs. Training efforts in Fiscal Year 08 (FY08) strongly focused on crew medical training, but also began exploring how Space Flight Resource Management training for Mission Operations Directorate (MOD) Flight Controllers could be integrated with systems training for optimal Mission Control Center (MCC) operations. The Training Task addresses Program risks that lie at the intersection of the following three risks identified by the Project: (1) Risk associated with poor task design (2) Risk of error due to inadequate information (3) Risk associated with reduced safety and efficiency due to poor human factors design

Barshi, Immanuel↗

NASA NTRS2010

Human Factors in Training

Future space missions will be significantly longer than current shuttle missions and new systems will be more complex than current systems. Increasing communication delays between crews and Earth-based support means that astronauts need to be prepared to handle the unexpected on their own. As crews become more autonomous, their potential span of control and required expertise must grow to match their autonomy. It is not possible to train for every eventuality ahead of time on the ground, or to maintain trained skills across long intervals of disuse. To adequately prepare NASA personnel for these challenges, new training approaches, methodologies, and tools are required. This research project aims at developing these training capabilities. By researching established training principles, examining future needs, and by using current practices in space flight training as test beds, both in Flight Controller and Crew Medical domains, this research project is mitigating program risks and generating templates and requirements to meet future training needs. Training efforts in Fiscal Year 09 (FY09) strongly focused on crew medical training, but also began exploring how Space Flight Resource Management training for Mission Operations Directorate (MOD) Flight Controllers could be integrated with systems training for optimal Mission Control Center (MCC) operations. The Training Task addresses Program risks that lie at the intersection of the following three risks identified by the Project: 1) Risk associated with poor task design; 2) Risk of error due to inadequate information; and 3) Risk associated with reduced safety and efficiency due to poor human factors design.

Barshi, Immanuel↗

NASA NTRS2017

The Effects of Long-Duration Spaceflight on Training Retention and Transfer

Training our crew members for long duration, exploration-class missions will have to maximize long-term retention and transfer of the trained skills. The expected duration of the missions, our inability to predict all the possible tasks the crew will be called upon to perform, and the low training-to-mission time ratio require that the training be maximally effective such that the skills acquired during training will be retained and will be transferrable across a wide range of specific tasks that are different from the particular tasks used during training. However, to be able to design training that can achieve these ambitious goals, we must first understand the ways in which long-duration spaceflight affects training retention and transfer. Current theories of training retention and transfer are largely based on experimental studies conducted at university laboratories using undergraduate students as participants. Furthermore, all such studies have been conducted on Earth. We do not know how well the results of these studies predict the performance of crew members. More specifically, we do not know how well the results of these studies predict the performance of crew members in space and especially during long-duration missions. To address this gap in our knowledge, the current on-going study seeks to test the null hypothesis that performance of university undergraduate students on Earth on training retention and transfer tests do in fact predict accurately the performance of crew members during long-duration spaceflights. To test this hypothesis, the study employs a single 16-month long experimental protocol with 3 different participant groups: undergraduate university students, crew members on the ground, and crew members in space. Results from this study will be presented upon its completion. This poster presents results of study trials of the two tasks used in this study: a data entry task and a mapping task. By researching established training principles, by examining future needs, and by using current practices in spaceflight training as test beds, this research project is mitigating program risks and generating templates and requirements to meet future training needs.

ISS↗

NASA NTRS2018

The Effects of Long-Duration Spaceflight on Training Retention and Transfer

training↗

NASA NTRS1984

Preparing for the unexpected - A psychologist's case for improved training

In the procedures designed to minimize human errors that lead to aircraft incidents, the improved human factor engineering and automation approaches must be supplemented by new training methods. Changes are suggested in the preprogrammed training principles which are currently based almost exclusively on the procedures-oriented environment, with insufficient training for cognitive processing and awareness. Use of the Line-Oriented Flight Training procedure, in which a training simulator is supplemented by a highly structured script or scenario to simulate the total line operational environment for the purpose of simultaneously training the entire flight crew, offers one way of providing pilots and other crewmembers with the experience of dealing with unexpected or stressful events. Of primary importance is maximal coordination between the aircraft captain and other crewmembers during the flight, which puts emphasis on the importance of teamwork and personal relations among all other crewmembers. The current FARs governing training and proficiency will have to be modified to accommodate new training appoaches.

Foushee, H. C.↗

DOE OSTI2026

Full-stack Quantification of Variability in Predicting Ion Transport Properties using Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) have become the state-of-the-art for performing accurate, scalable molecular dynamics (MD) simulations. It is therefore crucial to understand and quantify the reliability of MLIPs for downstream property predictions. Uncertainty in predicted properties can arise from limitations in first-principles training data, intrinsic MLIP model errors in representing the data, and the statistical noise introduced during subsequent MD simulations. Using ion transport in Li7P3S11 as a case study, we systematically assess the impact of training set size and selection, neural network stochasticity, and MD sampling statistics on predicted diffusivity and activation energy. We find that when using equivariant MLIP architectures with standard MD protocols, uncertainty arising from MD sampling dominates over model-induced errors. In contrast, MLIP errors relative to the underlying first-principles data are consistently minor. Given this, there are two main routes to improving the accuracy of predictions based on MLIP potentials: adopting higher accuracy reference data generation methods, and improving the MD sampling statistics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals

Classical molecular dynamics (MD) simulations represent a very popular and powerful tool for materials modeling and design. The predictive power of MD hinges on the ability of the interatomic potential to capture the underlying physics and chemistry. There have been decades of seminal work on developing interatomic potentials, albeit with a focus predominantly on capturing the properties of bulk materials. Such physics-based models, while extensively deployed for predicting the dynamics and properties of nanoscale systems over the past two decades, tend to perform poorly in predicting nanoscale potential energy surfaces (PESs) when compared to high-fidelity first-principles calculations. These limitations stem from the lack of flexibility in such models, which rely on a predefined functional form. Machine learning (ML) models and approaches have emerged as a viable alternative to capture the diverse size-dependent cluster geometries, nanoscale dynamics, and the complex nanoscale PESs, without sacrificing the bulk properties. Here, in this study, we introduce an ML workflow that combines transfer and active learning strategies to develop high-dimensional neural networks (NNs) for capturing the cluster and bulk properties for several different transition metals with applications in catalysis, microelectronics, and energy storage, to name a few. Our NN first learns the bulk PES from the high-quality physics-based models in literature and subsequently augments this learning via retraining with a higher-fidelity first-principles training data set to concurrently capture both the nanoscale and bulk PES. Our workflow departs from status-quo in its ability to learn from a sparsely sampled data set that nonetheless covers a diverse range of cluster configurations from near-equilibrium to highly nonequilibrium as well as learning strategies that iteratively improve the fingerprinting depending on model fidelity. All the developed models are rigorously tested against an extensive first-principles data set of energies and forces of cluster configurations as well as several properties of bulk configurations for 10 different transition metals. Our approach is material agnostic and provides a methodology to transfer and build upon the learnings from decades of seminal work in molecular simulations on to a new generation of ML-trained potentials to accelerate materials discovery and design.

36 MATERIALS SCIENCE↗

DOE OSTI2017

The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials

Conventional approaches to analyzing the very large coherency strains that can occur during solid-state phase transformations are founded in linear elasticity and rely on infinitesimal strain metrics. Despite this, there are many technologically important examples where misfit strains of multi-phase mixtures are very large during their synthesis and/or application. Here in this paper, we present a framework for constructing strain-energy expressions and stress-strain relationships beyond the linear-elastic limit for crystalline solids. This approach utilizes group theoretical concepts to minimize both the number of free parameters in the strain-energy expression and amount of first-principles training data required to parameterize strain-energy models that are invariant to all crystal symmetries. Within this framework, the strain-energy and elastic stiffness can be described to high accuracy in terms of a set of conventional symmetry-adapted finite strain metrics that we define independent of crystal symmetry. As an illustration, we use first-principles electronic structure data to parameterize strain energy polynomials and employ them to explore the strain- energy surfaces of HCP Zr and Mg, as well as several important Zr-H and Mg-Nd phases that are known to precipitate coherently within the HCP matrices of Zr and Mg.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to enumerate all structures. Here, we introduce an automated framework to predict stable configurations on transition metal surfaces and demonstrate its validity for adsorbates with up to 6 carbon and oxygen atoms on 11 metals, enabling the exploration of ~10 8 potential configurations. It combines a graph enumeration platform, force field, multi-fidelity DFT calculations, and first-principles trained machine learning. Clusters in the data reveal groups of catalysts stabilizing different structures and expose selective catalysts for showcase transformations, such as the ethylene epoxidation on Ag and Cu and the lack of C-C scission chemistry on Au. Deviations from the commonly assumed atom valency rule of small adsorbates are also manifested. This library can be leveraged to identify catalysts for converting large molecules computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Atomic-scale identification of active sites of oxygen reduction nanocatalysts

Heterogeneous nanocatalysts play a crucial role in both the chemical and energy industries. Despite substantial advancements in theoretical, computational and experimental studies, identifying their active sites remains a major challenge. Here we utilize atomic electron tomography to determine the three-dimensional atomic structure of PtNi and Mo-doped PtNi nanocatalysts for the electrochemical oxygen reduction reaction. We then employ the experimental atomic structures as input to first-principles-trained machine learning to identify the active sites of the nanocatalysts. Through the analysis of the structure–activity relationships, we formulate an equation termed the local environment descriptor, which balances the strain and ligand effects to provide physical and chemical insights into active sites in the oxygen reduction reaction. The ability to determine the three-dimensional atomic structure and chemical composition of realistic nanoparticles, combined with machine learning, could transform our fundamental understanding of the active sites of catalysts and guide the rational design of optimal nanocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

Towards Crew-Centered, Mission-Oriented Space Flight Training

This poster describes a training approach that applies empirically derived principles of training to reimagining the overall design of NASA's space flight training program. The poster is focused specifically on the design of astronaut training for NASA's future deep space, exploration missions to Mars. We briefly describe NASA's space flight training practices during the Apollo and Space Shuttle eras as well as NASA's current practices for training astronauts for their missions to the International Space Station. We provide an overview of NASA's current concepts for a mission to Mars to scope our training approach. We envision a new space flight training approach which we term crew-centered, mission oriented training, inspired by the design approach offered in the context of airline pilot training by Barshi. We apply research-based training principles reviewed by Kole and his colleagues, as well as by other researchers in training science, into real-world, practical guidelines for the particular context of training astronauts for a mission to Mars.

Dempsey, Donna L.↗

DOE OSTI2019

Machine learning a bond order potential model to study thermal transport in WSe 2 nanostructures

Here, nanostructures of transition metal di-chalcogenides (TMDCs) exhibit exotic thermal, chemical and electronic properties, enabling diverse applications from thermoelectrics and catalysis to nanoelectronics. The thermal properties of these nanoscale TMDCs are of particular interest for thermoelectric applications. Thermal transport studies on nanotubes and nanoribbons remain intractable to first principles calculations whereas existing classical molecular models treat the two chalcogen layers in a monolayer with different atom types; this imposes serious limitations in studying multi-layered TMDCs and dynamical phenomena such as nucleation and growth. Here, we overcome these limitations using machine learning (ML) and introduce a bond order potential (BOP) trained against first principles training data to capture the structure, dynamics, and thermal transport properties of a model TMDC such as WSe 2 . The training is performed using a hierarchical objective genetic algorithm workflow to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet. As a representative case study, we perform molecular dynamics simulations using the ML-BOP model to study the structure and temperature-dependent thermal conductivity of WSe 2 tubes and ribbons of different chiralities. We observe slightly higher thermal conductivities along the armchair direction than zigzag for WSe 2 monolayers but the opposite effect for nanotubes, especially of smaller diameters. We trace the origin of these differences to the anisotropy in thermal transport and the restricted momentum selection rules for phonon–phonon Umpklapp scattering. The developed ML-BOP model is of broad interest and will facilitate studies on nucleation and growth of low dimensional WSe 2 structures as well as their transport properties for thermoelectric and thermal management applications.

36 MATERIALS SCIENCE↗