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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 OSTI2021

Distributed State Estimation Over Time-Varying Graphs: Exploiting the Age-of-Information

Here, we study the problem of designing a distributed observer for an LTI system over a time-varying communication graph. The limited existing work on this topic imposes various restrictions either on the observation model or on the sequence of communication graphs. In contrast, we propose a single-time-scale distributed observer that works under mild assumptions. Specifically, our communication model only requires strong-connectivity to be preserved over non-overlapping, contiguous intervals that are even allowed to grow unbounded over time. We show that under suitable conditions that bound the growth of such intervals, joint observability is sufficient to track the state of any discrete-time LTI system exponentially fast, at any desired rate. We also develop a variant of our algorithm that is provably robust to worst-case adversarial attacks, provided the sequence of graphs is sufficiently connected over time. The key to our approach is the notion of a "freshness-index" that keeps track of the age-of-information being diffused across the network. Such indices enable nodes to reject stale estimates of the state, and, in turn, contribute to stability of the error dynamics.

42 ENGINEERING↗
DOE OSTI2017

Lysine Possesses the Optimal Chain Length for Histone Lysine Methyltransferase Catalysis

Histone lysine methyltransferases (KMTs) represent an important class of epigenetic enzymes that play essential roles in regulation of gene expression in humans. Members of the KMT family catalyze the transfer of the methyl group from S-adenosylmethionine (SAM) to lysine residues in histone tails and core histones. Here we report combined MALDI-TOF MS experiments, NMR analyses and quantum mechanical/molecular dynamics studies on human KMT-catalyzed methylation of the most related shorter and longer lysine analogues, namely ornithine and homolysine, in model histone peptides. Our experimental work demonstrates that while lysine is an excellent natural substrate for KMTs, ornithine and homolysine are not. This study reveals that ornithine does not undergo KMT-catalyzed methylation reactions, whereas homolysine can be methylated by representative examples of human KMTs. The results demonstrate that the specificity of KMTs is highly sensitive to the side chain length of the residue to be methylated. The origin for the degree of the observed activities of KMTs on ornithine and homolysine is discussed.

Science & Technology - Other Topics↗
DOE OSTI2014

Dynamic void distribution in myoglobin and five mutants

Globular proteins contain cavities/voids that play specific roles in controlling protein function. Elongated cavities provide migration channels for the transport of ions and small molecules to the active center of a protein or enzyme. Using Monte Carlo and Molecular Dynamics on fully atomistic protein/water models, a new computational methodology is introduced that takes into account the protein’s dynamic structure and maps all the cavities in and on the surface. To demonstrate its utility, the methodology is applied to study cavity structure in myoglobin and five of its mutants. Computed cavity and channel size distributions reveal significant differences relative to the wild type myoglobin. Computer visualization of the channels leading to the heme center indicates restricted ligand access for the mutants consistent with the existing interpretations. The new methodology provides a quantitative measure of cavity structure and distributions and can become a valuable tool for the structural characterization of proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Water narratives in local newspapers within the United States

Sustainable use of water resources continues to be a challenge across the globe. This is in part due to the complex set of physical and social behaviors that interact to influence water management from local to global scales. Analyses of water resources have been conducted using a variety of techniques, including qualitative evaluations of media narratives. This study aims to augment these methods by leveraging computational and quantitative techniques from the social sciences focused on text analyses. Specifically, we use natural language processing methods to investigate a large corpus (approx. 1.8M) of newspaper articles spanning approximately 35 years (1982–2017) for insights into human-nature interactions with water. Focusing on local and regional United States publications, our analysis demonstrates important dynamics in water-related dialogue about drinking water and pollution to other critical infrastructures, such as energy, across different parts of the country. Our assessment, which looks at water as a system, also highlights key actors and sentiments surrounding water. Extending these analytical methods could help us further improve our understanding of the complex roles of water in current society that should be considered in emerging activities to mitigate and respond to resource conflicts and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity

Water confined in nanopores-particularly in pores narrower than 2 nm-displays distinct physicochemical properties that remain incompletely examined despite their importance in nanofluidics, molecular biology, geology, and materials sciences. In this study, we use molecular dynamics simulations to investigate the coordination structure and mobility of water and alkali metals (Li, Na, K, Cs) inside a 1 nm diameter cylindrical silica nanopore as a function of surface charge density, a model system particularly relevant to the alteration kinetics of silicate glasses and minerals in geologic formations. We find that the presence of a negative surface charge and adsorbed counterions within the pore strongly impacts water structure and dynamics. In particular, it significantly orients water O-H bonds toward the surface and slows water diffusion by almost 1 order of magnitude. Ion crowding in the charged nanopore enhances the tendency of counterions to coordinate closely with the silica surface, which moderates the impact of ions on water dynamics. Co-ions are strongly excluded from the nanopore at all surface charges, suggesting that the 1 nm diameter cylindrical silica nanopores likely exhibit nearly ideal semipermeable membrane transport properties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Predicting nonequilibrium Green’s function dynamics and photoemission spectra via nonlinear integral operator learning

Understanding the dynamics of nonequilibrium quantum many-body systems is an important research topic in a wide range of fields across condensed matter physics, quantum optics, and high-energy physics. However, numerical studies of large-scale nonequilibrium phenomena in realistic materials face serious challenges due to intrinsic high-dimensionality of quantum many-body problems and the absence of time-invariance. The nonequilibrium properties of many-body systems can be described by the dynamics of the correlator, or the Green's function of the system, whose time evolution is given by a high-dimensional system of integro-differential equations, known as the Kadanoff–Baym equations (KBEs). The time-convolution term in KBEs, which needs to be recalculated at each time step, makes it difficult to perform long-time numerical simulation. In this paper, we develop an operator-learning framework based on recurrent neural networks (RNNs) to address this challenge. We utilize RNNs to learn the nonlinear mapping between Green's functions and convolution integrals in KBEs. By using the learned operators as a surrogate model in the KBE solver, we obtain a general machine-learning scheme for predicting the dynamics of nonequilibrium Green's functions. Besides significant savings per each time step, the new methodology reduces the temporal computational complexity from $O(N_t^3)$ to $O(N_t)$ where N t is the number of steps taken in a simulation, thereby making it possible to study large many-body problems which are currently infeasible with conventional KBE solvers. Through various numerical examples, we demonstrate the effectiveness of the operator-learning based approach in providing accurate predictions of physical observables such as the reduced density matrix and time-resolved photoemission spectra. Moreover, our framework exhibits clear numerical convergence and can be easily parallelized, thereby facilitating many possible further developments and applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Probing viscoelastic surfaces with bimodal tapping-mode atomic force microscopy: Underlying physics and observables for a standard linear solid model

This paper presents computational simulations of single-mode and bimodal atomic force microscopy (AFM) with particular focus on the viscoelastic interactions occurring during tip–sample impact. The surface is modeled by using a standard linear solid model, which is the simplest system that can reproduce creep compliance and stress relaxation, which are fundamental behaviors exhibited by viscoelastic surfaces. The relaxation of the surface in combination with the complexities of bimodal tip–sample impacts gives rise to unique dynamic behaviors that have important consequences with regards to the acquisition of quantitative relationships between the sample properties and the AFM observables. The physics of the tip–sample interactions and its effect on the observables are illustrated and discussed, and a brief research outlook on viscoelasticity measurement with intermittent-contact AFM is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evolutionary consequences of nascent multicellular life cycles

A key step in the evolutionary transition to multicellularity is the origin of multicellular groups as biological individuals capable of adaptation. Comparative work, supported by theory, suggests clonal development should facilitate this transition, although this hypothesis has never been tested in a single model system. We evolved 20 replicate populations of otherwise isogenic clonally reproducing ‘snowflake’ yeast (Δace2/∆ace2) and aggregative ‘floc’ yeast (GAL1p::FLO1 /GAL1p::FLO1) with daily selection for rapid growth in liquid media, which favors faster cell division, followed by selection for rapid sedimentation, which favors larger multicellular groups. While both genotypes adapted to this regime, growing faster and having higher survival during the group-selection phase, there was a stark difference in evolutionary dynamics. Aggregative floc yeast obtained nearly all their increased fitness from faster growth, not improved group survival; indicating that selection acted primarily at the level of cells. In contrast, clonal snowflake yeast mainly benefited from higher group-dependent fitness, indicating a shift in the level of Darwinian individuality from cells to groups. Through genome sequencing and mathematical modeling, we show that the genetic bottlenecks in a clonal life cycle also drive much higher rates of genetic drift—a result with complex implications for this evolutionary transition. Our results highlight the central role that early multicellular life cycles play in the process of multicellular adaptation.

Life Sciences & Biomedicine - Other Topics↗
NASA NTRS2019

Concept Evaluation: NASA Reference Model 2-Side by Side

Urban Air Mobility (UAM) is an up and coming topic in the world of aerosciences. A variety of companies, most notably Uber, has begun working towards making air taxis a regular part of day to day life. However, the implementation of this system into society will require a significant amount of work: making helicopters that can handle these flights and operate safely in urban environments, having landing zones, and working out new technologies to lower costs. NASA has also taken interest in this new idea and has formed a focus group of interns to tackle some of these problems. They have started by designing a few concept models for what these air taxis could look like, focusing on low noise, multiple passenger configurations, and the potential for electric or hybrid helicopters. One particular model is known as NR2, or the "Side by Side," which features two rotors spinning in opposite directions. Though these models are purely conceptual at this point, understanding the real-world aerodynamics and performance of this model is crucial to its future development. Using a program known as Rotorcraft Computational Fluid Dynamics (RotCFD), the performance characteristics of the rotors and aircraft, such as the lift, drag, thrust and power can be determined. These simulations can be run in a variety of flight configurations, with hover, forward flight, and climb being focused on in this study. The rotor collective angle can also be changed and used to get results about the lift and drag for the blades and the model body. These simulations can provide information for future model construction and wind tunnel testing.

Reference Model↗
DOE OSTI2017

Disconnecting structure and dynamics in glassy thin films

Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. Here, one of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum computing for fusion energy science applications

This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum computation, and quantum algorithms. Then, we explore the topic of using quantum computers to simulate both linear and nonlinear dynamics in greater detail. Because quantum computers can only efficiently perform linear operations on the quantum state, it is challenging to perform nonlinear operations that are generically required to describe the nonlinear differential equations of interest. In this work, we extend previous results on embedding nonlinear systems within linear systems by explicitly deriving the connection between the Koopman evolution operator, the Perron–Frobenius evolution operator, and the Koopman–von Neumann evolution (KvN) operator. We also explicitly derive the connection between the Koopman and Carleman approaches to embedding. Extension of the KvN framework to the complex-analytic setting relevant to Carleman embedding, and the proof that different choices of complex analytic reproducing kernel Hilbert spaces depend on the choice of Hilbert space metric are covered in the appendixes. Finally, we conclude with a review of recent quantum hardware implementations of algorithms on present-day quantum hardware platforms that may one day be accelerated through Hamiltonian simulation. We discuss the simulation of toy models of wave–particle interactions through the simulation of quantum maps and of wave–wave interactions important in nonlinear plasma dynamics.

Joseph, I. (ORCID:0000000255400840)↗
DOE OSTI2024

Quantum Barkhausen noise induced by domain wall cotunneling

Most macroscopic magnetic phenomena (including magnetic hysteresis) are typically understood classically. Here, we examine the dynamics of a uniaxial rare-earth ferromagnet deep within the quantum regime, so that domain wall motion, and the associated hysteresis, is initiated by quantum nucleation, which then grows into large-scale domain wall motion, which is observable as an unusual form of Barkhausen noise. We observe noncritical behavior in the resulting avalanche dynamics that only can be explained by going beyond traditional renormalization group methods or classical domain wall models. We find that this “quantum Barkhausen noise” exhibits two distinct mechanisms for domain wall movement, each of which is quantum-mechanical, but with very different dependences on an external magnetic field applied transverse to the spin (Ising) axis. These observations can be understood in terms of the correlated motion of pairs of domain walls, nucleated by cotunneling of plaquettes (sections of domain wall), with plaquette pairs correlated by dipolar interactions; this correlation is suppressed by the transverse field. Similar macroscopic correlations may be expected to appear in the hysteresis of other systems with long-range interactions.

Science & Technology - Other Topics↗
DOE OSTI2023

Atomic Dynamics of Multi‐Interfacial Migration and Transformations

Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Mitochondrial Morphological Features Are Associated with Fission and Fusion Events

Mitochondria are dynamic organelles that undergo constant remodeling through the regulation of two opposing processes, mitochondrial fission and fusion. Although several key regulators and physiological stimuli have been identified to control mitochondrial fission and fusion, the role of mitochondrial morphology in the two processes remains to be determined. To address this knowledge gap, we investigated whether morphological features extracted from time-lapse live-cell images of mitochondria could be used to predict mitochondrial fate. That is, we asked if we could predict whether a mitochondrion is likely to participate in a fission or fusion event based on its current shape and local environment. Using live-cell microscopy, image analysis software, and supervised machine learning, we characterized mitochondrial dynamics with single-organelle resolution to identify features of mitochondria that are predictive of fission and fusion events. A random forest (RF) model was trained to correctly classify mitochondria poised for either fission or fusion based on a series of morphological and positional features for each organelle. Of the features we evaluated, mitochondrial perimeter positively correlated with mitochondria about to undergo a fission event. Similarly mitochondrial solidity (compact shape) positively correlated with mitochondria about to undergo a fusion event. Our results indicate that fission and fusion are positively correlated with mitochondrial morphological features; and therefore, mitochondrial fission and fusion may be influenced by the mechanical properties of mitochondrial membranes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Swept shock/boundary layer interaction experiments in support of CFD code validation

Research on the topic of shock wave/turbulent boundary-layer interaction was carried out during the past three years at the Penn State Gas Dynamics Laboratory. This report describes the experimental research program which provides basic knowledge and establishes new data on heat transfer in swept shock wave/boundary-layer interactions. An equilibrium turbulent boundary-layer on a flat plate is subjected to impingement by swept planar shock waves generated by a sharp fin. Five different interactions with fin angle ranging from 10 deg to 20 deg at freestream Mach numbers of 3.0 and 4.0 produce a variety of interaction strengths from weak to very strong. A foil heater generates a uniform heat flux over the flat plate surface, and miniature thin-film-resistance sensors mounted on it are used to measure the local surface temperature. The heat convection equation is then solved for the heat transfer distribution within an interaction, yielding a total uncertainty of about +/- 10 percent. These experimental data are compared with the results of numerical Navier-Stokes solutions which employ a k-epsilon turbulence model. Finally, a simplified form of the peak heat transfer correlation for fin interactions is suggested.

Settles, G. S.↗
DOE OSTI2017

Quantitative Evaluation of Nanosecond Pulsed Laser-Induced Photomodification of Plasmonic Gold Nanoparticles

The rapid growth of gold nanoparticle applications in laser therapeutics and diagnostics has brought about the need for establishing innovative standardized test methods for evaluation of safety and performance of these technologies and related medical products. Furthermore, given the incomplete and inconsistent data on nanoparticle photo-modification thresholds provided in the literature, further elucidation of processes that impact the safety and effectiveness of laser-nanoparticle combination products is warranted. Therefore, we present a proof-of-concept study on an analytical experimental test methodology including three approaches (transmission electron microscopy, dynamic light scattering, and spectrophotometry) for experimental evaluation of damage thresholds in nanosecond pulsed laser-irradiated gold nanospheres, and compared our results with a theoretical model and prior studies. This thorough evaluation of damage threshold was performed based on irradiation with a 532nm nanosecond-pulsed laser over a range of nanoparticle diameters from 20 to 100nm. Experimentally determined damage thresholds were compared to a theoretical heat transfer model of pulsed laser-irradiated nanoparticles and found to be in reasonably good agreement, although some significant discrepancies with prior experimental studies were found. This study and resultant dataset represent an important foundation for developing a standardized test methodology for determination of laser-induced nanoparticle damage thresholds.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Research Priorities to Incorporate Terrestrial-Aquatic Interfaces in Earth System Models. Workshop Report, September 7-9, 2016

The terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system, developed from a near balance between terrestrial and aquatic conditions and forming unique processes and community assemblages. Furthermore, TAIs are known to play a critical role in carbon biogeochemical cycling and have the potential to provide major feedbacks to the Earth system (e.g., methane production). However, there is a lack of basic data and multiscale models to adequately describe how a changing climate can influence the key processes (also an unknown) related to Earth system–relevant feedbacks in these unique, ubiquitous ecosystems. In general, Earth system models (ESMs) have excluded TAI ecosystem processes, thus creating tremendous uncertainty as to how TAIs will influence climate feedbacks across a range of scales, spanning from local to global. For example, ESMs represent wetlands very simplistically at best (e.g., the Accelerated Climate Modeling for Energy project) and include only a static fraction of dry land or open water, entirely lacking key processes in these hybrid areas and critical climate and biological feedbacks between land and water. This new area of research, therefore, must integrate a variety of important research topics—plants, soil, hydrology, reactive transport, microbiology, genomics, and modeling—into a systems-level understanding that can be extended to improve predictive modeling capabilities. The goal of the September 2016 Research Priorities to Incorporate Terrestrial-Aquatic Interfaces in Earth System Models Workshop was to engage the scientific community in an open discussion about critical scientific gaps. These gaps and research topics demand immediate field investigations to gather data for representing these important, yet understudied and underrepresented, ecosystems in ESMs. Workshop results will inform the U.S. Department of Energy’s Office of Biological and Environmental Research (BER) as it plans and prepares for future research efforts that address the TAI gap through model-informed and model-inspired field studies. The resulting data will enable iterative refinement of high-resolution, next-generation ESMs. Specifically, the workshop (1) summarized past and current field, process, and modeling TAI research; (2) identified critical sensitivities and uncertainties in the systems; (3) identified key processes, traits, existing data, and environmental variables needed to adequately characterize these systems; and (4) discussed idealized strategies that couple models and experiments to advance the state of the science in TAI modeling, including potential experiments that would test and improve land model fidelity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Design Optimization of A-Type Heat Exchangers based on High Performance, Non-Round Tubes

Air-to-refrigerant heat exchangers (HXs) have been the topic of considerable research as they are the fundamental heat transfer components of HVAC&R systems. For residential and commercial applications, indoor heat exchangers are often in A-type configurations to reduce air-conditioner system footprint while still delivering the required cooling or heating. Classical HX design practices typically assume a uniform frontal air velocity profile to facilitate the use of conventional tube-fin airside heat transfer and pressure drop correlations for performance prediction. However, it is well-reported throughout the literature that A-type HXs experience significant airflow maldistribution which can severely degrade HX performance. Additionally, recent advancements in simulation software such as Computational Fluid Dynamics (CFD), Finite Element Analysis (FEA) and optimization algorithms have led researchers to consider primary heat transfer surface optimization to achieve highly compact HXs which do not require fins. In this paper, an A-type HX which utilizes shape-optimized non-round tubes is optimized for minimum duct size and airside pressure drop. This is achieved through coupling of an experimentally validated finite volume HX model with automated 2D CFD simulations of airflow through the HX for airside thermal-hydraulic performance evaluation. Preliminary results show that the optimal designs deliver similar capacity while achieving 20% reductions in airside pressure drop and duct cross-section area. Additionally, the optimal design apex angles in this study were similar to those from previous A-Type HX optimization studies for conventional tube-fin HX geometries, suggesting that the apex angle for optimal A-Type configuration performance may be independent of tube geometry.

42 ENGINEERING↗