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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hybrid Unilamellar Vesicles of Phospholipids and Block Copolymers with Crystalline Domains

Phospholipid (PL) membranes are ubiquitous in nature and their phase behavior has been extensively studied. Lipids assemble in a variety of structures and external stimuli can activate a quick switch between them. Amphiphilic block copolymers (BCPs) can self-organize in analogous structures but are mechanically more robust and transformations are considerably slower. The combination of PL dynamical behavior with BCP chemical richness could lead to new materials for applications in bioinspired separation membranes and drug delivery. It is timely to underpin the phase behavior of these hybrid systems and a few recent studies have revealed that PL–BCP membranes display synergistic structural, phase-separation, and dynamical properties not seen in pure components. One example is phase-separation in the membrane plane, which seems to be strongly affected by the ability of the PL to form lamellar phases with ordered alkyl chains. In this paper we focus on a rather less explored design handle which is the crystalline properties of the BCP component. Using a combination of confocal laser scanning microscopy and X-ray scattering we show that hybrid membranes of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and methoxy-poly(ethylene glycol)-b-poly(ε-caprolactone) (mPEG-b-PCL) display BCP-rich and PL-rich domains when the BCP comprises crystalline moieties. The packing of the hydrophilic part of the BCP (PEG) favors mixing of DPPC at the molecular level or into nanoscale domains while semi-crystalline and hydrophobic PCL moieties bolster microscopic domain formation in the hybrid membrane plane

phase-separation↗
DOE OSTI2024

Mixed Delay/Nondelay Embeddings Based Neuromorphic Computing with Patterned Nanomagnet Arrays

Patterned nanomagnet arrays (PNAs) have been shown to exhibit a strong geometrically frustrated dipole interaction. Some PNAs have also shown emergent domain wall dynamics. Previous works have demonstrated methods to physically probe these magnetization dynamics of PNAs to realize neuromorphic reservoir systems that exhibit chaotic dynamical behavior and high-dimensional nonlinearity. These PNA reservoir systems from prior works leverage echo state properties and linear/nonlinear short-term memory of component reservoir nodes to map and preserve the dynamical information of the input time-series data into nondelay spatial embeddings. Such mappings enable these PNA reservoir systems to imitate and predict/forecast the input time series data. However, these prior PNA reservoir systems are based solely on the nondelay spatial embeddings obtained at component reservoir nodes. As a result, they require a massive number of component reservoir nodes, or a very large spatial embedding (i.e., high-dimensional spatial embedding) per reservoir node, or both, to achieve acceptable imitation and prediction accuracy. These requirements reduce the practical feasibility of such PNA reservoir systems. To address this shortcoming, we present a mixed delay/nondelay embeddings-based PNA reservoir system. Our system uses a single PNA reservoir node with the ability to obtain a mixture of delay/nondelay embeddings of the dynamical information of the time-series data applied at the input of a single PNA reservoir node. Our analysis shows that when these mixed delay/nondelay embeddings are used to train a perceptron at the output layer, our reservoir system outperforms existing PNA-based reservoir systems for the imitation of NARMA 2, NARMA 5, NARMA 7, and NARMA 10 time series data, and for the short-term and long-term prediction of the Mackey Glass time series data.

Ti, Changpeng↗
DOE OSTI2025

Resilient Distributed Frequency Regulation of Renewable Generators under Communication Interruptions

Modern power systems (MPSs) face significant challenges due to the high penetration of renewable energy sources (RESs) and new types of loads such as electric vehicles (EVs). Traditional load frequency control (LFC) methods struggle with the intermittent, stochastic nature of RESs, the near-zero inertia of power-electronics-based generators, and the mobility of controllable loads and battery systems. This paper introduces a novel resilient distributed frequency regulation method to address these issues. The proposed method employs a state space model to represent the dynamic behavior of participating power sources while accounting for stochastic switching processes to model structural and parameter variations caused by disruptions such as generator connection/disconnection, communication interruptions, and physical faults. By integrating these dynamic and stochastic components, the method treats power grids as a comprehensive stochastic hybrid system. Our method enhances conventional frequency control by incorporating local stability control, neighborhood control decoupling, and coordination feedback. Theoretical analyses establish the stability, convergence, and resilience of the proposed method, and its effectiveness is validated through case studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.

25 ENERGY STORAGE↗
DOE OSTI2025

Thermal and electric multidomain dynamic model for integration of power grid distribution with behind-the-meter devices

As renewable energy sources like solar and wind power become more integrated into the grid, coordinated control of behind-the-meter devices is crucial for enhancing grid flexibility and reliability and for meeting cost targets, with standardized models being developed to support this transition. The increasing flexibility and uncertainty of integrated renewable energy grids, along with interactions between various subsystems, make traditional steady-state modeling insufficient to capture transient and dynamic behaviors. Current models (e.g., composite load and battery equivalent models) focus on thermodynamic or electrical characteristics but overlook critical electromechanical interactions. This limits the ability to share performance information for grid services and hampers fast dynamic simulations. In addition, motor stalling is usually triggered by a fault event and attributed to the characteristics of the mechanical torque of the motor, resulting in absorption of a large amount of reactive power during the stalling period. Further, this significant withdrawal of reactive power will deteriorate the dynamic voltage stability of power grids and cause delayed voltage recovery. Therefore, an in-depth modeling of the thermodynamics or mechanical torque is essential to study the impacts of the realistic torque characteristics of those behind-the-meter devices on power system voltage stability. This study developed a dynamic multidomain model for building HVAC systems, such as air-source heat pumps, to simulate their thermal and electrical responses to grid transients. The model can accurately predict power metrics with a mean absolute percentage error of 10%, by validating against with power system computer-aided design performance data. Case studies demonstrate the model capability of capturing the transient response to sudden voltage changes, rapid load fluctuations, and system shutdowns respectively. During a sudden voltage drop (30% for 0.1s), a fully loaded heat pump’s motor speed dropped, continued declining, and shut down after 3.6s, with severe power oscillations and a torque spike. A partially loaded unit experienced temporary oscillations but stabilized. Under higher building loads, compressor speed increased from 64% to 100%, with power and torque rising before stabilizing. In safety-triggered shutdowns, power decreased after minor fluctuations, and torque briefly spiked before dropping to zero.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Direct Observation of Transient Structural Dynamics of Atomically Thin Halide Perovskite Nanowires

Halide perovskite is a unique dynamical system, whose structural and chemical processes happening across different timescales have significant impact on its physical properties and device-level performance. However, due to its intrinsic instability, real-time investigation of the structure dynamics of halide perovskite is challenging, which hinders the systematic understanding of the chemical processes in the synthesis, phase transition, and degradation of halide perovskite. Here, we show that atomically thin carbon materials can stabilize ultrathin halide perovskite nanostructures against otherwise detrimental conditions. Moreover, the protective carbon shells enable atomic-level visualization of the vibrational, rotational, and translational movement of halide perovskite unit cells. Albeit atomically thin, protected halide perovskite nanostructures can maintain their structural integrity up to an electron dose rate of 10,000 e – /Å 2 ·s while exhibiting unusual dynamical behaviors pertaining to the lattice anharmonicity and nanoscale confinement. Here, our work demonstrates an effective method to protect beam-sensitive materials during in situ observation, unlocking new solutions to study new modes of structure dynamics of nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The role of pre-existing heterogeneities in materials under shock and spall

There has been a challenge for many decades to understand how heterogeneities influence the behavior of materials under shock loading, eventually leading to spall formation and failure. Experimental, analytical, and computational techniques have matured to the point where systematic studies of materials with complex microstructures under shock loading and the associated failure mechanisms are feasible. This is enabled by more accurate diagnostics as well as characterization methods. As interest in complex materials grows, understanding and predicting the role of heterogeneities in determining the dynamic behavior becomes crucial. Early computational studies, hydrocodes, in particular, historically preclude any irregularities in the form of defects and impurities in the material microstructure for the sake of simplification and to retain the hydrodynamic conservation equations. Contemporary computational methods, notably molecular dynamics simulations, can overcome this limitation by incorporating inhomogeneities albeit at a much lower length and time scale. This review discusses literature that has focused on investigating the role of various imperfections in the shock and spall behavior, emphasizing mainly heterogeneities such as second-phase particles, inclusions, and voids under both shock compression and release. Pre-existing defects are found in most engineering materials, ranging from thermodynamically necessary vacancies, to interstitial and dislocation, to microstructural features such as inclusions, second phase particles, voids, grain boundaries, and triple junctions. This literature review explores the interaction of these heterogeneities under shock loading during compression and release. Systematic characterization of material heterogeneities before and after shock loading, along with direct measurements of Hugoniot elastic limit and spall strength, allows for more generalized theories to be formulated. Further, continuous improvement toward time-resolved, in situ experimental data strengthens the ability to elucidate upon results gathered from simulations and analytical models, thus improving the overall ability to understand and predict how materials behave under dynamic loading.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Behavior of solitary waves of coupled nonlinear Schrödinger equations subjected to complex external periodic potentials with odd-$\mathcal{PT}$ symmetry

In this work, we discuss the response of both moving and trapped solitary wave solutions of a two-component nonlinear Schrödinger system in 1 + 1 dimensions to an odd-$\mathcal{PT}$ external periodic complex potential. The dynamical behavior of perturbed solitary waves is explored by conducting numerical simulations of the nonlinear system and using a collective coordinate variational approximation. We present case examples corresponding to choices of parameter values and initial conditions involved therein. The results of the collective coordinate approximation are compared against numerical simulations where we observe qualitatively good agreement between the two. Unlike the case for a single-component solitary wave in a complex periodic $\mathcal{PT}$-symmetric potential, the collective coordinate equations do not have a small oscillation regime, and initially the height of the two components changes in opposite directions often causing instability. We find that the dynamic stability criteria we have used in the one-component case are a good indicator for the onset of dynamic instabilities in the present setup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic model-based feature extraction for fault detection and diagnosis of a supermarket refrigeration system

With the increasing concerns over climate change and carbon emissions, fault detection and diagnostics (FDD) of low–global warming potential (GWP) refrigerant supermarket refrigeration systems has gained great attention from academic and industrial sectors. Various FDD approaches have been developed to detect, identify, and diagnose faults to save energy, improve food quality, and protect the environment. Here, to mitigate the difficulty of collecting high-quality steady-state operational data in field operations faced by most model-based FDD methods, this study developed dynamic models of a low–GWP refrigerant (CO 2 ) supermarket refrigeration system. The model accuracy was validated using manufacturer data and experimental data. Simulations were conducted to predict the system dynamic response under two common operational faults—evaporator air path blockage fault and the display case door open fault—to identify fault patterns and define key dynamic behavior indexes for supporting FDD algorithm development.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Vibration-Based Sensor Design: A Grey-Box Approach

Knowledge of the internal structure of an object or device under investigation proceeds from the basic idea of constructing its dynamic behavioral relations governed by a set of differential/algebraic equations that characterize its response. These equations can be partial differential equations leading to finite element or finite difference relations requiring a complex numerical solution on a super computer or ordinary differential equations requiring sophisticated numerical integration techniques to obtain the desired solution. Discrete dynamic systems evolving from digitized data acquisition are typically captured by sampled-data (continuous-to-discrete) representations characterized by a set of difference equations specifying the underlying system dynamics. In any case, with a mathematical description in hand, Grey-Box modeling techniques have evolved, concerned with the estimation of model parameters embedded in a prescribed set of equations (the system) governing its behavior, while capturing the underlying physical phenomenology of the problem at hand.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Millisecond Phase Transition Kinetics of Lyotropic Liquid Crystalline Nanoparticles Observed by Time‐Resolved Small Angle X‐ray Solution Scattering

This study investigates the dynamic behavior of lyotropic liquid crystal nanoparticles (LCNPs), which are widely recognized for their applications in drug delivery. By employing nanosecond near‐infrared laser pulse‐induced temperature jump (T‐jump) and time‐resolved X‐ray solution scattering, the structural dynamics of phase transitions in phytantriol‐based cubosomes and hexosomes are revealed. Both cubosome and hexosome LCNPs undergo phase transitions into noncrystalline phases at high temperatures. Their phase transition kinetics, occurring within milliseconds (ms) and involving one intermediate structure, are captured. Additionally, the reverse self‐assembly processes of LCNPs were observed, occurring on the timescale of a few hundred ms. To our knowledge, this is the first observation of LCNP T‐jump induced phase transitions on the ms timescale and their reverse self‐assembly. These findings provide valuable insights into the LCNP phase transition processes, with potential implications for drug delivery applications.

Chemistry↗
DOE OSTI2024

Temperature-induced gradual polymorphic structural crossover in liquid indium, tin, and antimony

Temperature-induced polymorphic structural crossover in metallic liquid indium (In), tin (Sn), and antimony (Sb) is investigated by in situ high-energy x-ray diffraction and ab initio molecular dynamics simulations. The results demonstrate the existence of a temperature-induced reversible and gradual structural crossover in these three liquids, reflecting from both “static” structures, e.g., peak positions of the structure factor and pair distribution function, bond angle distribution, number of tetrahedra, cluster connection, free volume, and dynamical behaviors, including the relaxation time, diffusion coefficient, and non-Gaussian parameter. Further, the main difference from liquid In, Sn, to Sb is that not only the large-sized free volume but also the anharmonicity and the dynamical heterogeneity increase significantly with the appearance of strong covalent bonds. These findings will deepen the understanding of liquid structure and the liquid-liquid transition in metallic liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Revisiting Power Systems Time-Domain Simulation Methods and Models

The changing nature of power systems dynamics is challenging present practices related to modeling and study of system-level dynamic behavior. While developing new techniques and models to handle the new modeling requirements, it is also critical to review some of the terminology used to describe existing simulation approaches and the embedded assumptions. This article provides a first-principles review of the simplifications and transformations commonly used in the formulation of time-domain simulation models. It introduces a taxonomy and classification of time-domain simulation models depending on their frequency bandwidth, network representation, and software availability. Furthermore, it focuses on the fundamental aspects of averaging techniques, and model reduction approaches that result in modeling choices, and discusses the associated challenges and opportunities of applying these methods in systems with large shares of Inverter Based Resources (IBRs). The article concludes with an illustrative simulation that compares the trajectories of an IBR-dominated system.

behavioral sciences↗
DOE OSTI2023

Multiscale simulations of novel lithium electrolytes for improved processability and performance of solid-state batteries

In FY23, we performed atomic-scale simulations and developed analysis tools to understand the dynamic behaviors of Li ions and cation/anion components and predict mechanical properties in a new class of Li-ion solid electrolytes (SEs) developed by TRINA. Specifically, we revealed the transport characteristics of Li ions in anion sublattice, rotational dynamics of anion and cation components, and the effect of cation and anion on Li transport as well as interactions between cation and anions. The results imply that the transport characteristics in these soft materials may be affected by processing conditions significantly, which will offer the necessary insights to optimize these future SEs and accelerate the deployment of practical and easily processable Solid-state batteries (SSBs).

25 ENERGY STORAGE↗
DOE OSTI2024

Enhancement of magnetic domain wall velocity via resonant dissipation of standing wave modes of domain wall structure with perpendicular magnetic anisotropy

The dynamic behaviors of magnetic domain walls have significant implications for developing advanced spintronic devices. In this study, we investigate the intriguing resonance phenomenon within the magnetic domain wall structure, focusing on the dissipation mechanism and its impact on domain wall dynamic motion. By applying a static external magnetic field, we observe a remarkable amplification of domain wall velocity through the resonant excitations of the flexure modes. The resonance of the flexure mode exerts an indirect influence on the domain wall velocity through energy dissipation, leading to a significant enhancement from the predictions of the one-dimensional Walker model. We establish a robust model platform rooted in energy dissipation allows comprehensive understanding the dramatic enhancement of domain wall velocity observed during width-directional flexure mode resonance. By directly quantifying energy dissipation, our approach provides highly effective and accurate estimates of domain wall velocity, surpassing previous methods that focus solely on the instantaneous dynamics of the domain wall structure. These findings offer crucial insights into the fundamental mechanisms governing the dynamics of domain walls and other magnetic systems, such as magnetic skyrmions, bubbles, and magnetic vortices, paving the way for development and optimization of next-generation spintronic devices.

Collective dynamics↗
DOE OSTI2025

In-situ L-TEM observations of dynamics of nanometric skyrmions and antiskyrmions

Nanometer-scale magnetic skyrmions and antiskyrmions exhibit unique dynamical behaviors in response to external stimuli, which are critical for their applications in low-power-consumption spintronic devices. This review discusses recent advancements in in-situ Lorentz transmission electron microscopy (L-TEM) observations of skyrmion and antiskyrmion dynamics, and demonstrates the manipulation and evolution of these textures in various magnetic materials under electric, magnetic, and thermal stimuli. Specifically, the motion tracking of single skyrmions and their clusters, and the deformation and transformation of skyrmions has been demonstrated in chiral helimagnets FeGe, Co 9 Zn 9 Mn 2 , and Co 10 Zn 10 with precise application of electric currents. Skyrmions can undergo dynamic transitions in current-driven skyrmion motions, from pinned states to linear flows, and even exhibit deformation into elliptical shapes, underscoring their topological robustness and dynamic flexibility. In addition, the manipulation of single antiskyrmions and antiskyrmion-lattice phases in (Fe 0.63 Ni 0.3 Pd 0.07 ) 3 P with S 4 symmetry is discussed, highlighting their high mobility and unique sliding capabilities along stripe domains at room temperature, facilitated by nanosecond pulsed electric currents. Finally, the temperature gradient-driven motion and topological transformation of elliptical skyrmions and antiskyrmions in this same material are investigated. In conclusion, the comprehensive insights gained from the L-TEM imaging technique are pivotal in advancing the design and functionality of next-generation skyrmion/antiskyrmion-based spintronic devices.

(Anti)skyrmion↗
DOE OSTI2023

Dynamic Motions of Topological Defects in Nematic Liquid Crystals under Spatial Confinement

Abstract Topological defects (TDs) have become a sensational topic due to their significant influence on the unusual optical and physiochemical characteristics of the material. To facilitate their application across a wide range of disciplines it is desirable to analyze and gain fundamental understanding of TDs in both equilibrium and nonequilibrium systems. Liquid crystals (LCs) are considered an ideal system for study given the direct visualization of TDs and a straightforward analyzation process. In addition to the equilibrium morphology of LC TDs, it is also of great interest to track and control the formation and annihilation of defects during thermodynamic processes. However, controlling the dynamic behavior of formed defects remains a challenge. Here, nematic LCs confined in a cell exhibiting surfaces with periodic anchoring conditions containing surface topography are relied on. The effects of patterned surface characteristics such as width, periodicity, and degree of curvature on defects dynamic motion, stabilization, and annihilation are explored. The computational experiments recapitulate the TDs transition path and provide free energy‐based predictions of critical distances for defect annihilation. Taken together, this simple approach offers a promising opportunity to control the dynamics of TDs in LCs through chemical patterned surfaces with topography.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase

Remdesivir was the first antiviral drug that received emergency use authorization from the United States Food and Drug Administration and is now formally approved to treat COVID-19. Remdesivir is a nucleotide analogue that targets the RNA-dependent RNA polymerase (RdRp) of coronaviruses, including SARS-CoV-2. The solution of multiple RdRp structures has been one of the main axes of research in the race against the SARS-CoV-2 virus. Several hypotheses of the mechanism of inhibition of RdRp by remdesivir have been proposed, although open questions remain. This work uses molecular dynamics simulations to explore the impact of remdesivir and two analogues as incoming nucleotides and of up to four incorporations of remdesivir along the primer strand on RdRp. The simulation results suggest that the overall structure and the dynamical behavior of RdRp are destabilized by remdesivir and the two analogues in the incoming position. The incorporation of remdesivir along the primer strand impacts specific non-bonded interactions between the nascent RNA and the polymerase subunit, as well as the overall dynamical networks on RdRp. The strongest impact on the structure and dynamics are observed after three incorporations, when remdesivir is located at position -A3, in agreement with previously reported experimental and computational results. Our results provide atomic-level details of the role played by remdesivir on the disruption of RNA synthesis by RdRp and the main drivers of these disruptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗