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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Chemical and Structural Insights into Solid Electrolyte Interphase Evolution for Sodium Metal Electrodes

The solid electrolyte interphase (SEI) critically governs the reversibility of sodium metal batteries, through dynamically mediating ion transport and interfacial reactions. However, its kinetic evolution under operating conditions, and how it influences interfacial stability, remains poorly understood. Here, in this study, we reveal that the SEI undergoes coupled chemical and mechanical changes during sodium plating and stripping, leading to spatial and temporal heterogeneity that drives interfacial degradation. Synchrotron operando grazing-incidence wide-angle X-ray scattering and soft X-ray absorption spectroscopy capture the sequential formation and dissolution of inorganic SEI phases (NaF, NaH, NaOH, Na 2 PO 3 F), accompanied by depth-dependent alterations in organic SEI components. Mesoscale modeling connects this evolving SEI heterogeneity to localized current density fluctuations and stress accumulation at the Na interface, identifying pathways to electrically isolated sodium formation. These findings show that SEI instability fundamentally limits reversibility in sodium metal batteries, and that controlling SEI chemistry–mechanics coupling is essential to achieving its durability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamic Manipulation in Piezoresponse Force Microscopy: Creating Nonequilibrium Phases with Large Electromechanical Response

We discuss how domain walls and topological defects in ferroelectric materials have emerged as a powerful tool for functional electronic devices including memory and logic. Similarly, wall interactions and dynamics underpin a broad range of mesoscale phenomena ranging from giant electromechanical responses to memory effects. Exploring the functionalities of individual domain walls, their interactions, and controlled modifications of the domain structures is crucial for applications and fundamental physical studies. However, the dynamic nature of these features severely limits studies of their local physics since application of local biases or pressures in piezoresponse force microscopy induce wall displacement as a primary response. Here, we introduce an approach for the control and modification of domain structures based on automated experimentation, whereby real-space image-based feedback is used to control the tip bias during ferroelectric switching, allowing for modification routes conditioned on domain states under the tip. This automated experiment approach is demonstrated for the exploration of domain wall dynamics and creation of metastable phases with large electromechanical response.

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

Electron-Beam Induced Emergence of Mesoscopic Ordering in Layered MnPS 3

Ordered mesoscale structures in 2D materials induced by small misorientations have allowed for a wide variety of electronic, ferroelectric, and quantum phenomena to be explored. Until now, the only mechanism to induce this periodic ordering was via mechanical rotations between the layers, with the periodicity of the resulting moiré pattern being directly related to twist angle. Here we report a fundamentally distinct mechanism for emergence of mesoscopic periodic patterns in multilayer sulfur-containing metal phosphorus trichalcogenide, MnPS3, induced by the electron beam. The formation under the beam of periodic hexagonal patterns with several characteristic length scales, nucleation and transitions between the phases, and local dynamics are demonstrated. The associated mechanisms are attributed to the relative contraction of the layers caused by beam-induced sulfur vacancy formation with subsequent ordering and lattice parameter change. As a result, the plasmonic response of the system is locally altered, suggesting an element of control over plasmon resonances by electron beam patterning. To conclude, we pose that harnessing this phenomenon provides both insight into fundamental physics of quantum materials and enables device applications by enabling controlled periodic potentials on the atomic scale.

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

Consequences and Control of Multiscale Order/Disorder in Chiral Magnetic Textures

Transition metal intercalated transition metal dichalcogenides (TMDs) are promising platforms for next-generation spintronic devices based on their wide range of electronic and magnetic phases, which can be tuned by varying the host lattice or intercalant’s identity, stoichiometry, or spatial order. Some of these compounds host a chiral magnetic phase in which the helical winding of magnetic moments propagates along a high-symmetry crystalline axis. Previous studies have demonstrated that variation in intercalant concentrations can have a dramatic effect on the formation of chiral domains and ensemble magnetic properties. However, a systematic and comprehensive study of how atomic-scale order and disorder impact these chiral magnetic textures is so far lacking. Here, we leverage a combination of imaging modes in the (scanning) transmission electron microscope (S/TEM) to directly probe (dis)order across multiple length scales and show how subtle changes in the atomic lattice can tune the mesoscale spin textures and bulk magnetic response in Cr 1/3 NbS 2 , with direct implications for the fundamental understanding and technological implementation of such compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemical Redox Agent-Driven Noncorrosive Formation of Nanoporous Mg Structures for Advanced Hydrogen Storage

Light metal-based nanomaterials are widely used for energy storage due to their high energy density and surface-to-volume ratio. However, their high reactivity is paradoxically both the source of advantageous properties and a hurdle to the fabrication of stable nanostructures. Here, in this study, we demonstrate the formation of nanoporous Mg via chemical redox agent-driven dealloying, which ensures minimized surface passivation and results in fine nanostructures with <50 nm of interconnected metallic ligament despite the labile chemical properties of Mg. The thin passivation layer protects the metallic ligaments from severe coarsening by suppressing surface diffusion. The hydrogen storage performance of nanoporous Mg is investigated as an exemplar for energy applications, and the hydrogen ab/desorption kinetics is substantially enhanced compared to other nano-Mg with similar dimensions. Mesoscale simulations highlight the significance of the bicontinuous structure compared to the particle-like counterpart. This work offers valuable insights into the unexplored realm of reactive metal-based nanoporous structures, highlighting their potential for sustainable energy storage and carrier media.

08 HYDROGEN↗
DOE OSTI2025

Self-Assembly of Anisotropic Particles on Curved Surfaces

The surface curvature of membranes, interfaces, and substrates plays a crucial role in shaping the self-assembly of particles adsorbed on these surfaces. However, little is known about the interplay between particle anisotropy and surface curvature and how they couple to alter the free energy landscape of particle assemblies. Using molecular dynamics simulations, we investigate the effect of prescribed curvatures on a quasi-2D assembly of anisotropic patchy particles. By varying curvature and surface coverage, we uncover a rich geometric phase diagram, with curvature inducing ordered structures entirely absent on planar surfaces. Large spatial domains of ordered structures can contain hidden microdomains of orientational textures imprinted by the surface on the assembly. The dynamical landscape is also reshaped by surface curvature, with a glass-like state emerging at modest densities and high curvature. Changes to the symmetry of the surface curvature are found to result in distinct structures, including phases with mesoscale ordering. In conclusion, our findings show that the coupling between surface curvature and particle geometry opens an unexplored space of morphologies and structures that can be exploited for material design.

Fluids↗
DOE OSTI2022

Size-Controlled Nanoparticles Embedded in a Mesoporous Architecture Leading to Efficient and Selective Hydrogenolysis of Polyolefins

A catalytic architecture, comprising a mesoporous silica shell surrounding platinum nanoparticles (NPs) supported on a solid silica sphere (mSiO2/Pt-X/SiO2; X is the mean NP diameter), catalyzes hydrogenolysis of melt-phase polyethylene (PE) into a narrow C23-centered distribution of hydrocarbons in high yield using very low Pt loadings (~10 -5 g Pt/g PE). During catalysis, a polymer chain enters a pore and contacts a Pt NP where the C–C bond cleavage occurs and then the smaller fragment exits the pore. mSiO 2 /Pt/SiO 2 resists sintering or leaching of Pt and provides high yields of liquids; however, many structural and chemical effects on catalysis are not yet resolved. Here, we report the effects of Pt NP size on activity and selectivity in PE hydrogenolysis. Time-dependent conversion and yields and a lumped kinetics model based on the competitive adsorption of long vs short chains reveal that the activity of catalytic material is highest with the smallest NPs, consistent with a structure-sensitive reaction. Remarkably, the three mSiO 2 /Pt-X/SiO 2 catalysts give equivalent selectivity. We propose that mesoscale pores in the catalytic architecture template the C 23 -centered distribution, whereas the active Pt sites influence the carbon–carbon bond cleavage rate. This conclusion provides a framework for catalyst design by separating the C–C bond cleavage activity at catalytic sites from selectivity for chain lengths of the products influenced by the structure of the catalytic architecture. The increased activity, selectivity, efficiency, and lifetime obtained using this architecture highlight the benefits of localized and confined environments for isolated catalytic particles under condensed-phase reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamic Nanocrystal Superlattices with Thermally Triggerable Lubricating Ligands

The size-dependent and collective physical properties of nanocrystals (NCs) and their self-assembled superlattices (SLs) enable the study of mesoscale phenomena and the design of metamaterials for a broad range of applications. However, the limited mobility of NC building blocks in dried NCSLs often hampers the potential for employing postdeposition methods to produce high-quality NCSLs. In this study, we present tailored promesogenic ligands that exhibit a lubricating property akin to thermotropic liquid crystals. The lubricating ability of ligands is thermally triggerable, allowing the dry solid NC aggregates deposited on the substrates with poor ordering to be transformed into NCSLs with high crystallinity and preferred orientations. The interplay between the dynamic behavior of NCSLs and the molecular structure of the ligands is elucidated through a comprehensive analysis of their lubricating efficacy using both experimental and simulation approaches. Coarse-grained molecular dynamic modeling suggests that a shielding layer from mesogens prevents the interdigitation of ligand tails, facilitating the sliding between outer shells and consequently enhancing the mobility of NC building blocks. Further, the dynamic organization of NCSLs can also be triggered with high spatial resolution by laser illumination. The principles, kinetics, and utility of lubricating ligands could be generalized to unlock stimuli-responsive metamaterials from NCSLs and contribute to the fabrication of NCSLs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗
DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗
DOE OSTI2026

Topology-Informed Design Rules for Deconstructable Thermoset Copolymer Networks

Existing models of thermoset deconstruction facilitated by incorporating cleavable comonomers rely on a mean-field reverse gel point paradigm, which predicts network dissolution once cleavable bonds reach a critical stoichiometric threshold, but does not account for where those bonds reside within the network architecture. Using reactive coarse-grained molecular dynamics simulations coupled with graph-theoretic analysis, we extend this stoichiometric picture to show that deconstructability is governed by the curing-imprinted network topology rather than stoichiometry alone. This topological organization is hierarchical: at the local scale, the elastic effectiveness of cross-link junctions determines which cross-links constitute the load-bearing scaffold; at the mesoscale, the cross-linking rate kinetically templates that scaffold into topologically modular communities─densely cross-linked clusters connected by sparse bridging strands that sustain network connectivity. Using betweenness centrality to identify nodes that disproportionately lie on intercommunity shortest paths, we demonstrate that effective deconstruction of the network into macromolecular fragments requires cleavable comonomers to intercept these high-centrality bridging strands. We further find that under uniform, disassortative comonomer incorporation, this topological requirement provides a mechanistic basis for extending the reverse gel point to incorporate network topology. We also show that modularity imposes a fundamental limit on fragment uniformity that persists even when the centrality requirement is met. Finally, we demonstrate that chain stiffness provides a nearly independent lever to suppress mechanically redundant cross-links and raise the glass transition temperature without significantly altering the deconstruction outcome. Together, these findings reframe the thermoset design space around network topology and provide actionable guidelines for engineering thermoset copolymers with predictable deconstructability and targeted thermomechanical performance.

coarse-grained molecular dynamics↗
DOE OSTI2020

Island Rainfall Enhancement in the Maritime Continent

Abstract The hypothesis that the islands of the Maritime Continent (MC) enhance total rainfall and time‐mean upward motion is tested using a convection‐permitting regional model. Sensitivity experiments with the islands removed greatly diminish both rainfall and upward motion, supporting the hypothesis. We examine the individual factors in this enhancement, isolating the impacts of the diurnal cycle from those of basic‐state (i.e., constant) forcing of orography and the land surface. We find that the basic‐state forcing by land is the only factor that substantially enhances total island rainfall, specifically through the enhancement of mean surface heat fluxes. The diurnal cycle and orographic forcing, however, substantially enhance rainfall in the seas surrounding the islands. Moreover, the diurnal cycle is found to be essential for promoting mesoscale circulations on the spatial scales of the islands, which are critical to both the upscale growth of deep convection and the most extreme rainfall rates.

Ruppert, Jr., James H.↗
DOE OSTI2020

Observed Warm-Season Characteristics of MCS and Non-MCS Rainfall and Their Recent Changes in the Central United States

Warm-season rainfall characteristics in the central US are investigated as they play important roles in ecohydrology and agricultural productivity. Using rainfall observations, we compare the April-August mesoscale convective systems (MCS) and non-MCS rainfall characteristics and examine their linear trends between 1997 and 2018. We found that MCS rainfall is ~7 times more intense than non-MCS rainfall but it occurs less frequently in time and space. MCS rainfall peaks in nocturnal hours, with synchronized timing of rainfall intensity, area and occurrence, while non-MCS rainfall peaks in late-afternoon hours, mostly attributed to the timing of peak rainfall area. MCS rainfall has increased in the last 22 years due to an increase in frequency and a longer duration per MCS. In contrast, non-MCS rainfall has decreased mainly due to a reduction in rainfall area, leading to fewer total wet days and increased dry intervals between storms

Hu, Huancui↗
DOE OSTI2020

A Satellite-Derived Upper-Ocean Stratification Data Set for the Tropical North Atlantic With Potential Applications for Hurricane Intensity Prediction

Upper-ocean stratification strongly impacts vertical mixing and the heat flux between the ocean and atmosphere, especially under extreme conditions of tropical cyclones (TCs). Knowledge of prestorm stratification is important for accurate TC intensity prediction. In situ observations of the tropical ocean have significantly increased in the past decade. However, they are still too sparse to resolve ocean stratification variability in near-real time and on small spatial scales. Here, in this study, based on long-term observations and an ocean reanalysis data set from 2004–2017, we investigate the possibility of retrieving upper-ocean stratification from sea surface temperature (SST), sea surface salinity (SSS), and sea surface height (SSH) using a simple regression method. It is found that more than 90% of the mean seasonal cycle and about 30% to 80% of temperature and salinity stratification anomalies can be reconstructed using surface data from either observations or an ocean reanalysis. Simple regression can be used with satellite observations to create a high-resolution, near-real-time-gridded ocean stratification data set that successfully reproduces both the large and mesoscale variability of ocean stratification. When used in a simple expression for TC-induced SST cooling, the satellite-derived stratification shows improvements over an ocean analysis in terms of variance explained of SST cooling, offering promise as a near-real-time indicator of the ocean's impact on TC intensification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Changes to the Appearance of Optical Lightning Flashes Observed From Space According to Thunderstorm Organization and Structure

Optical lightning observations from space reveal a wide range of flash structure. Lightning imagers such as the Geostationary Lightning Mapper and Lightning Imaging Sensor measure flash appearance by recording transient changes in cloud top illumination. The spatial and temporal optical energy distributions reported by these instruments depend on the physical structure of the flash and the distribution of hydrometeors within the thundercloud that scatter and absorb the optical emissions. This study reported herein explores how flash appearance changes according to the scale and organization of the parent thunderstorms with a focus on mesoscale convective systems. Clouds near the storm edge are frequently illuminated by large optical flashes that remain stationary between groups. These flashes appear large because their emissions can reflect off the exposed surfaces of nearby clouds to reach the satellite. Large stationary flashes also occur in small isolated thunderstorms. Optical flashes that propagate horizontally, meanwhile, are most frequently observed in electrified stratiform regions where extensive layered charge structures promote lateral development. Highly radiant “superbolts” occur in two scenarios: embedded within raining stratiform regions or in nonraining boundary/anvil clouds where optical emissions can take a relatively clear path to the satellite.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Drizzle, Turbulence, and Density Currents Below Post Cold Frontal Open Cellular Marine Stratocumulus Clouds

Nine cases of postcold frontal marine stratocumulus clouds exhibiting open cellular mesoscale organization are analyzed to characterize the drizzle, turbulence, and density currents below them. Data collected by the vertically pointing Doppler cloud radar and multiple lidars part of the Atmospheric Radiation Measurement (ARM) Eastern North Atlantic (ENA) site are used in these analyses. A total of 251 drizzle shafts passed over the site with 76 shafts sampled for more than 15 min by the vertically pointing instruments. On average the drizzle shafts were ~18 km wide with below-cloud drizzle water path of ~40 g m −2 , cloud base rain rate of 7.78 mm day −1 , and cloud base drizzle modal diameter of 393 μm. The widths of the drizzle shafts did not exhibit any relationship with the cloud base rain rate, below-cloud drizzle water path, and the total water removed from the cloud. The downdrafts in the lowest 500 m within the drizzle cells strengthened with increasing cloud base rain rates, while the updrafts within drizzle cells did not exhibit this behavior. On average, the surface air density, pressure, water vapor mixing ratio, and wind speed along the background wind during the drizzle shaft were higher by 1.88 g m −3 , 8.60 Pa, 0.24 g kg −1 , and 1.22 m s −1 , respectively, from their background values. On the other hand, the surface air temperature was lower by 0.43 K during the drizzle shaft than its background value. The coincident measurements highlight the drizzle-turbulence-surface coupling in these cloud systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Cloud and Precipitation Properties of MCSs Along the Meiyu Frontal Zone in Central and Southern China and Their Associated Large-Scale Environments

This study focuses on investigating the cloud and precipitation features of Meiyu mesoscale convective systems (MCSs) and their relation to the large-scale environments in central and southern China using satellite observations and reanalysis data during the period 2014–2018. MCSs from two different locations, the Yangtze River Basin (YRB) and Southern China (SC), are examined separately. The Meiyu MCSs have a mean precipitation rate of 3.6 mm/hr and contribute 20% to 60% of the total precipitation during the Meiyu period. The diurnal cycle of Meiyu MCSs shows a maximum precipitation amount in the morning, which is associated with the enhanced nocturnal low-level jet (LLJ) overnight. Although the synoptic setups in YRB and SC are found to be similar when normalized around the MCS initiation locations, MCSs exhibit some differences in terms of the cloud top height, precipitation rate, and duration, which are likely by the differences in the local forcing. Large interannual variations are found in MCSs' number, cloud size, lifetime, and rainfall intensity, which is found to be associated with the interannual variabilities in the large-scale environments. By comparing the large-scale environments with climatological mean states, we find that the year with the most intense MCS activity during the study period is characterized by an intensified southwesterly LLJ, which increases the moisture transport from the Indian Ocean and an enhancement of the midtropospheric westerly jet, which induces adiabatic ascent along the Meiyu front, creating more favorable conditions for convection.

54 ENVIRONMENTAL SCIENCES↗