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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A neotropical perspective on the uniqueness of the Holocene among interglacials

Abstract Understanding how tropical systems have responded to large-scale climate change, such as glacial-interglacial oscillations, and how human impacts have altered those responses is key to current and future ecology. A sedimentary record recovered from Lake Junín, in the Peruvian Andes (4085 m elevation) spans the last 670,000 years and represents the longest continuous and empirically-dated record of tropical vegetation change to date. Spanning seven glacial-interglacial oscillations, fossil pollen and charcoal recovered from the core showed the general dominance of grasslands, although during the warmest times some Andean forest trees grew above their modern limits near the lake. Fire was very rare until the last 12,000 years, when humans were in the landscape. Here we show that, due to human activity, our present interglacial, the Holocene, has a distinctive vegetation composition and ecological trajectory compared with six previous interglacials. Our data reinforce the view that modern vegetation assemblages of high Andean grasslands and the presence of a defined tree line are aspects of a human-modified landscape.

Science & Technology - Other Topics↗
DOE OSTI2022

A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

One often observes small but measurable differences in the diffraction data measured from different crystals of a single protein. These differences might reflect structural differences in the protein and may reveal the natural dynamism of the molecule in solution. Partitioning these mixed-state data into single-state clusters is a critical step that could extract information about the dynamic behavior of proteins from hundreds or thousands of single-crystal data sets. Mixed-state data can be obtained deliberately (through intentional perturbation) or inadvertently (while attempting to measure highly redundant single-crystal data). To the extent that different states adopt different molecular structures, one expects to observe differences in the crystals; each of the polystates will create a polymorph of the crystals. After mixed-state diffraction data have been measured, deliberately or inadvertently, the challenge is to sort the data into clusters that may represent relevant biological polystates. Here, this problem is addressed using a simple multi-factor clustering approach that classifies each data set using independent observables, thereby assigning each data set to the correct location in conformational space. This procedure is illustrated using two independent observables, unit-cell parameters and intensities, to cluster mixed-state data from chymotrypsinogen (ChTg) crystals. It is observed that the data populate an arc of the reaction trajectory as ChTg is converted into chymotrypsin.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Keeping LAMMPS cutting edge

Since its inception 30 years ago, LAMMPS has grown to be a world-class molecular dynamics code and a cornerstone of computational materials science research. This project aimed to keep LAMMPS at the forefront of molecular dynamics simulations by adapting LAMMPS to the latest developments in machine learning technology and hardware. Initially, the project set out to provide a unified implementation of active learning for efficient training data generation in LAMMPS, but the research trajectory pivoted to address more immediate and impactful opportunities. On the hardware side, recent record-breaking molecular dynamics simulations were developed on the Cerebras wafer-scale AI chip, and this project has developed an interface between LAMMPS and the hardware-specific molecular dynamics code to accelerate and simplify development and user adoption. On the software side, PyTorch’s Ahead-of-Time (AOT) compilation features promised increased performance for state-of-the-art equivariant neural network potentials, and this project laid the groundwork for their adoption in LAMMPS, resulting in a nearly 20x acceleration in extreme cases. Combined with a comprehensive benchmark study of LAMMPS across all current exascale systems, this project has reinforced LAMMPS’s role as a versatile, high-performance tool for current and future materials science applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

So you think you can track?

This work introduces a multi-camera tracking dataset consisting of 234 hours of video data recorded concurrently from 234 overlapping HD cameras covering a 4.2 mile stretch of 8-10 lane interstate highway near Nashville, TN. Video is recorded in cooperation with Tennessee State Department of Transportation and its policies. The video is recorded during a period of high traffic density with 500+ objects typically visible within the scene and typical object longevities of 3-15 minutes. GPS trajectories from 270 vehicle passes through the scene are manually corrected in the video data to provide a set of ground-truth trajectories for recall-oriented tracking metrics, and object detections are provided for each camera in the scene (159 million total before cross-camera fusion). Initial benchmarking of tracking-by-detection algorithms is performed against the GPS trajectories, and a best HOTA of only 9.5% is obtained (best recall 75.9% at IOU 0.1, 47.9 average IDs per ground truth object), indicating the benchmarked trackers do not perform sufficiently well at the long temporal and spatial durations required for traffic scene understanding. Video data, scene information, and vehicle trajectories are made publicly available at i24motion.org.

42 ENGINEERING↗
DOE OSTI2021

radkit v1.2

The radkit software suite (python) consists of three primary libraries: stark, trajan, and curie. The trajan library provides the tools to analyze and manipulate data from lidar and inertial measurement unit (IMU) devices as well as trajectories from algorithms such as simultaneous localization and mapping (SLAM). These components allow reading and writing standard data formats, performing rigid affine transformations, discretizing three-dimensional space, and visualizing data products. The curie library comprises a standard set of object-oriented tools for radiation data and analysis in the following modules: (1) listmode and binmode data classes with methods for manipulation, plotting, slicing and file IO; (2) radiological/nuclear source detection/identification analysis results; (3) source encounters of correlated analyses and (4) energy-dependent angular detector response functions. The stark package provides low-level tools that are leveraged by both curie and trajan. The tools are flexible for offline analysis as well as performant for real-time integrations. The radkit libraries have associated Robot Operating System packages for use in real-time and robotic systems.

Joshi, Tenzing↗
DOE OSTI2021

Modelling dust transport in DIII-D with DTOKS-Upgrade

Comprehensive upgrades to the dust transport code Dust in TOKamaks (DTOKS) that extend the plasma-dust interaction model are presented and compared with recent measurements of dust transport in DIII-D. Simulations incorporating variation in physical properties of graphite dust with temperature and size in a stationary plasma background suggest a substantial decrease in lifetimes due principally to thermal expansion. The trajectories of 53 dust grains identified from analysis of visible camera data taken across two similar shots were used to measure the dust particle velocity distributions. Dust tracks terminated mostly at the outer divertor strike point having a mean observation time of 2.1 ± 0.4 ms. Stochastic modelling of 200 graphite dust particles in the DIII-D tokamak performed with DTOKS-U using plasma simulations generated by OEDGE found similar behaviour, with particles ablating rapidly after acquiring a positive charge in the region close to the outer strike point, creating an acute source of neutral carbon atoms. The simulated mean lifetime, 11 ± 2 ms, showed approximate agreement with experimental observation when corrected by accounting for dust visibility and ignoring the longest trajectories 1.5 ± 0.2 ms. Synthetic diagnostic data generated from coupling the results of DTOKS-U with the visualisation software Calcam offers a powerful new tool for validation of simulations and predictive calculations of dust dynamics.

Physics↗
DOE OSTI2020

Utah FORGE: Well 16A(78)-32 Planned Trajectory

This submission includes an Excel spreadsheet containing the Utah FORGE deep well 16A(78)-32 planned trajectory including UTM coordinates, elevations, and depths from the well head to the toe. This proposed new injection well is expected to descend vertically to a depth of approximately 1810 m and then extend laterally at an angle to a MD of approximately 3290 m and a maximum vertical depth of approximately 2584 m. There is approximately 1500 m of basin fill at the well head, and less than that above the simulation region with the targeted reservoir region fully enclosed in granitoid basement. The last 60 m of the well will be open hole. Drilling is planned for October 2020. Please direct questions to the Utah FORGE team: utahforge@utah.edu and check the Utah FORGE website: https://utahforge.com after October for more information.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Post-fire soil respiration in late growing season (2023 and 2024), Kougarok Fire Complex, Seward Peninsula, Alaska

Field soil respiration data collected in 2023 and 2024 from burned and unburned tussock tundra sites in the Kougarok Fire Complex, near Nome, on the Seward Peninsula of Alaska. Specifically, we measured soil properties and late-growing season CO2 fluxes in patches of unique plant functional types (forbs, shrubs, and graminoids) across two years in tundra recovering from repeated wildfires over the decade. The goal was to identify the main drivers of soil respiration in Arctic tundra underlain by discontinuous permafrost that is recovering from two recent, repeated wildfires that differed in fire age and number of times burned, thereby resulting in different levels of vegetation and subsurface property changes (i.e., successional trajectories). There are five files in *.csv format with one data file and four data description files including data, dictionary, methods, terminology, and file-level metadata. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), is a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic Phase 3 project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

Santos, Fernanda [ORNL] (ORCID:0000000191555623)↗
DOE OSTI2021

Identifying Light-Duty Vehicle Travel from Large-Scale Multimodal Wearable GPS Data with Novelty Detection Algorithms

Identifying travel mode within travel survey data sets, especially light-duty vehicle (LDV) travel, is foundational, though nontrivial, to travel behavior analysis and fuel consumption estimation. Current travel mode detection approaches require well-sampled and balanced data sets with ground truth travel mode labels. They are rarely applied and validated on large-scale, real-world data sets, which may not satisfy the data requirements. This paper proposes an LDV travel mode detection model as a supplement to current travel mode detection methods, for the case when the training set is highly (and/or completely) unbalanced, to the extent that classical machine-learning approaches become difficult or impossible to deploy. The proposed model uses a novelty detection technique-one-class support vector machines (OCSVMs)-and a novel exhaustive feature extraction (EFE) technique on continuous time series data (i.e., Global Positioning System [GPS] speed profiles) for single-mode trip trajectories. Training and validation of the model are conducted on a large-scale, real-world data set. The proposed method accurately identifies LDV trips from a broad set of multimodal trips by leveraging a wealth of preexisting in-vehicle GPS travel data. Additional sensitivity analysis sheds light on the optimal training size, which will benefit applications limited by highly imbalanced data. The paper also discusses performance comparison with regular machine-learning approaches, the model's robustness, and the potential to extend the proposed model to multimodal prediction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Light-Duty Vehicle Trip Classification Using One-Class Novelty Detection and Exhaustive Feature Extraction

Travel mode classification within travel survey data sets, especially light-duty vehicle (LDV) trips, is foundational, though nontrivial, to emerging mobility systems, travel behavior analysis, and fuel consumption estimation. Current travel mode detection approaches require well-sampled and balanced data sets with ground truth travel mode labels. The detection approaches are rarely applied and validated on large-scale, real-world data sets, which may not satisfy the dataset requirements. This work proposes an LDV trip detection model as a supplement to current travel mode detection methods, for the case when the training set is highly (and/or completely) unbalanced, to the extent that classical machine-learning approaches become difficult or impossible to deploy. The proposed model uses a novelty detection technique - one-class support vector machines (OCSVMs) - and a novel exhaustive feature extraction (EFE) technique on continuous time series data (i.e., Global Positioning System [GPS] speed profiles) for single-mode trip trajectories. Training and validation of the model are conducted on a large-scale, real-world data set. The proposed method accurately identifies LDV trips from a broad set of multimodal trips by leveraging a wealth of preexisting in-vehicle GPS travel data. Additional sensitivity analysis sheds light on the optimal training size and feature selection, which will benefit applications limited by highly imbalanced data. The paper also discusses performance comparison with regular machine-learning approaches, the model's robustness, and the potential to extend the proposed model to multi-modal trip prediction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

radkit base v1.6

The radkit (base) software suite (python) consists of three primary libraries: stark, trajan, and curie. The trajan library provides the tools to analyze and manipulate data from lidar and inertial measurement unit (IMU) devices, cameras, as well as trajectories from algorithms such as simultaneous localization and mapping (SLAM). These components allow reading and writing standard data formats, performing rigid affine transformations, discretizing three-dimensional space, and visualizing data products. The curie library comprises a standard set of object-oriented tools for radiation data and analysis in the following modules: (1) listmode and binmode data classes with methods for manipulation, plotting, slicing and file IO; (2) radiological/nuclear source detection/identification analysis results; (3) source encounters of correlated analyses and (4) energy-dependent angular detector response functions. The stark package provides low-level tools that are leveraged by both curie and trajan. The tools are flexible for offline analysis as well as performant for real-time integrations.

Salathe, Marco [Lawrence Berkeley National Laborat↗
DOE OSTI2022

Trajectory design via unsupervised probabilistic learning on optimal manifolds

Abstract This article illustrates the use of unsupervised probabilistic learning techniques for the analysis of planetary reentry trajectories. A three-degree-of-freedom model was employed to generate optimal trajectories that comprise the training datasets. The algorithm first extracts the intrinsic structure in the data via a diffusion map approach. We find that data resides on manifolds of much lower dimensionality compared to the high-dimensional state space that describes each trajectory. Using the diffusion coordinates on the graph of training samples, the probabilistic framework subsequently augments the original data with samples that are statistically consistent with the original set. The augmented samples are then used to construct conditional statistics that are ultimately assembled in a path planning algorithm. In this framework, the controls are determined stage by stage during the flight to adapt to changing mission objectives in real-time.

42 ENGINEERING↗
DOE OSTI2021

Dynamic Interference Management for UAV-Assisted Wireless Networks

Here, we investigate a transmission mechanism aiming to improve the data rate between a base station (BS) and a user equipment (UE) through deploying multiple relaying UAVs. We consider the effect of interference incurred by another established communication network, which makes our problem challenging and different from the state of the art. We aim to design the 3D trajectories and power allocation for the UAVs to maximize the data flow of the network while keeping the interference on the existing communication network below a threshold. We utilize the mobility feature of the UAVs to evade the (un)-intended interference caused by (un)-intentional interferers. To this end, we propose an alternating-maximization approach to jointly obtain the 3D trajectories and the UAVs transmission powers. We handle the 3D trajectory design by resorting to spectral graph the power allocation through convex optimization techniques. We also approach the problem from the intentional interferer’s perspective where smart jammers chase the UAVs to effectively degrade the data flow of the network. We also extend our work to the case for multiple UEs. Finally, we demonstrate the efficacy of our proposed method through extensive simulations.

42 ENGINEERING↗
DOE OSTI2024

Investigating biological nitrogen fixation via single-cell transcriptomics

The extensive use of nitrogen fertilizers has detrimental environmental consequences, and it is essential for society to explore sustainable alternatives. One promising avenue is engineering root nodule symbiosis, a naturally occurring process in certain plant species within the nitrogen-fixing clade, into non-leguminous crops. Advancements in single-cell transcriptomics provide unprecedented opportunities to dissect the molecular mechanisms underlying root nodule symbiosis at the cellular level. This review summarizes key findings from single-cell studies in Medicago truncatula, Lotus japonicus, and Glycine max. We highlight how these studies address fundamental questions about the development of root nodule symbiosis, including the following findings: (i) single-cell transcriptomics has revealed a conserved transcriptional program in root hair and cortical cells during rhizobial infection, suggesting a common infection pathway across legume species; (ii) characterization of determinate and indeterminate nodules using single-cell technologies supports the compartmentalization of nitrogen fixation, assimilation, and transport into distinct cell populations; (iii) single-cell transcriptomics data have enabled the identification of novel root nodule symbiosis genes and provided new approaches for prioritizing candidate genes for functional characterization; and (iv) trajectory inference and RNA velocity analyses of single-cell transcriptomics data have allowed the reconstruction of cellular lineages and dynamic transcriptional states during root nodule symbiosis.

Lotus japonicus↗
DOE OSTI2023

Generating Older Adult Multimorbidity Trajectories Using Various Comorbidity Indices and Calculation Methods

Older adult multimorbidity trajectories are helpful for understanding the current and future health patterns of aging populations. The construction of multimorbidity trajectories from comorbidity index scores will help inform public health and clinical interventions targeting those individuals that are on unhealthy trajectories. Investigators have used many different techniques when creating multimorbidity trajectories in prior literature, and no standard way has emerged. This study compares and contrasts multimorbidity trajectories constructed from various methods. We describe the difference between aging trajectories constructed with the Charlson Comorbidity Index (CCI) and Elixhauser Comorbidity Index (ECI). We also explore the differences between acute (single year) and chronic (cumulative) derivations of CCI and ECI scores. Social determinants of health can affect disease burden over time; thus, our models include income, race/ethnicity, and sex differences. We use group-based trajectory modeling (GBTM) to estimate multimorbidity trajectories for 86,909 individuals aged 66–75 in 1992 using Medicare claims data collected over the following 21 years. We identify low-chronic disease and high-chronic disease trajectories in all 8 generated trajectory models. Additionally, all 8 models satisfied prior established statistical diagnostic criteria for well-performing GBTM models. Clinicians may use these trajectories to identify patients on an unhealthy path and prompt a possible intervention that may shift the patient to a healthier trajectory.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

0BGRaman: Graph Network based Simulator for Forecasting Molecular Polarizability

This report presents the work performed under the GRaman project, sponsored by the PCSD LDRD Seed program. The project aimed at accelerating ab initio molecular dynamics simulation using Graph Networks. The Graph Network framework is a ML framework that has been successfully employed to simulate the dynamics of several physical systems: including water splashing in a container and flags moving with the wind. In this effort, we performed a data collection campaign for 3 different molecules of interest. We have built tools for preprocessing the trajectories obtained by simulating Raman Spectroscopy with NWChem and translating them into a suitable format for training. We have developed a training algorithm to train the Graph Network based simulators based on our data and developed a simulator that produces trajectories in the same NWChem format. While the tool has improved with each iteration of development and subsequent experiments, the current state of the tool does not allow to directly incorporate the technology within the NWChem framework because the trajectories produced by the tool are not yet accurate enough. However, the technology has proved to have good potential and it is certainly worth further research and development.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

High-speed Boulders and the Debris Field in DART Ejecta

On 2022 September 26 the Double Asteroid Redirection Test (DART) spacecraft collided with Dimorphos, the moon of the near-Earth asteroid 65803 Didymos, in a full-scale demonstration of a kinetic impactor concept. The companion Light Italian Cubesat for Imaging of Asteroids (LICIACube) spacecraft documented the aftermath, capturing images of the expansion and evolution of the ejecta from 29 to 243 s after the impact. We present results from our analyses of these observations, including an improved reduction of the data and new absolute calibration, an updated LICIACube trajectory, and a detailed description of the events and phenomena that were recorded throughout the flyby. One notable aspect of the ejecta was the existence of clusters of boulders, up to 3.6 m in radius, that were ejected at speeds of up to 52 m s −1 . Our analysis of the spatial distribution of 104 of these boulders suggests that they are likely the remnants of larger boulders shattered by the DART spacecraft in the first stages of the impact. The amount of momentum contained in these boulders is more than 3 times that of the DART spacecraft, and it is directed primarily to the south, almost perpendicular to the DART trajectory. Recoil of Dimorphos from the ejection of these boulders has the potential to change its orbital plane by up to a degree and to impart a non-principal-axis component to its rotation state. Damping timescales for these phenomena are such that the Hera spacecraft, arriving at the system in 2026, should be able to measure these effects.

asteroid dynamics↗
DOE OSTI2020

Amphiphile Organization in Organic Solutions: An Alternative Explanation for Small-Angle X-ray Scattering Features in Malonamide/Alkane Mixtures

In this work, the role of different intermolecular interactions in the aggregation of amphiphiles in an organic solvent is studied for systems of relevance to liquid-liquid extraction (LLE), a chemical process used to selectively recover metals from complex mixtures. Of specific interest is the role, or lack thereof, of hydrogen bonding, which is often assumed to be a main driver of the organic phase structural organization that has been linked to separation efficacy. Toward that end, a series of malonamide extractants in n-dodecane have been studied in the absence of any extracted aqueous solutes, including water. The series of extractants includes N,N'-dimethyl-N,N'-dibutyltetradecylmalonamide (DMDBTDMA), two of its homologs, and N,N'-dimethyl-N,N'-dioctylhexylethoxymalonamide (DMDOHEMA). This simplified model LLE system enables systematic investigation of the role of dipole-dipole and alkyl tail steric interactions in amphiphile aggregation. Small-angle X-ray scattering (SAXS) profiles computed from molecular dynamics trajectories are in good agreement with experimental SAXS data. Molecular dynamics simulations show that malonamide aggregation results from dipole-driven self-association and lacks characteristic aggregate sizes. Mid-q correlation peaks in the SAXS profiles emerge at high concentration for each malonamide. In those densely packed solutions, the correlation peaks are observed to result from alkyl tail-induced spacing between electron-rich polar head groups, with peak positions determined by the different alkyl tail lengths present in the malonamide molecule. This explanation of the SAXS correlation peaks contrasts with the prevailing literature, which attributes mesoscale features observed in small-angle scattering to the formation of microemulsions. Instead, this work finds that these features are present in the absence of water or any reverse micellar organization of the malonamides. As such, molecular-scale malonamide self-association and packing, rather than microemulsion-based colloidal-scale descriptions, is a more appropriate framework for these LLE systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗