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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Magnetic charge propagation upon a 3D artificial spin-ice

Magnetic charge propagation in spin-ice materials has yielded a paradigm-shift in science, allowing the symmetry between electricity and magnetism to be studied. Recent work is now suggesting the spin-ice surface may be important in mediating the ordering and associated phase space in such materials. Here, we detail a 3D artificial spin-ice, which captures the exact geometry of bulk systems, allowing magnetic charge dynamics to be directly visualized upon the surface. Using magnetic force microscopy, we observe vastly different magnetic charge dynamics along two principal directions. For a field applied along the surface termination, local energetics force magnetic charges to nucleate over a larger characteristic distance, reducing their magnetic Coulomb interaction and producing uncorrelated monopoles. In contrast, applying a field transverse to the surface termination yields highly correlated monopole-antimonopole pairs. Detailed simulations suggest it is the difference in effective chemical potential as well as the energy landscape experienced during dynamics that yields the striking differences in monopole transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Recent development of reactive force fields have enabled molecular dynamics simulations of interactions between silicate glasses and water at the atomistic scale. While multicomponent silicate glasses encompass a wide variety of compositions and properties, one common structural feature in these glasses is the combination of the network structure that is made up of silica tetrahedra linked through corner sharing interspersed with network modifiers like alkali and alkaline-earth ions that break up the Si–O–Si linkages by forming nonbridging oxygen. In reactions with water, ion exchange between alkali ions in the glass and proton or hydronium in the solution, as well as hydrolysis reaction of the Si–O–Si linkages and subsequent silanol formation, is observed and well documented. Furthermore, we have used a set of recently developed reactive force field to investigate the reactions between water and the surfaces of silica and sodium silicate glasses of different compositions for reactions up to 8 nanoseconds. Our results indicate sodium leaching into water and diffusion of water molecules up to 25 Å into the glass surface. We examined the structural and compositional changes inside the glass and around the diffused ions and use these to explain the rates of silanol formation at the surface. We also observed proton transport in the glass which has an indirect influence on the silanol formation rates. While the surface of the glass was rough to start with, it undergoes further modification into a hydrated gel-like structure in the glass for up to 5 Å in the higher alkali containing glasses. It was found that the leached sodium ions remain close to the interface and that fragments of silicate network from the surface is capable of dislodging from the bulk glass and enter the aqueous solution. These simulations thus provide insights into the formation and structure of an alteration layers commonly observed in multicomponent silicate glasses corroded in aqueous solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hanging droplets from liquid surfaces

Natural and man-made robotic systems use the interfacial tension between two fluids to support dense objects on liquid surfaces. Here, we show that coacervate-encased droplets of an aqueous polymer solution can be hung from the surface of a less dense aqueous polymer solution using surface tension. The forces acting on and the shapes of the hanging droplets can be controlled. Sacs with homogeneous and heterogeneous surfaces are hung from the surface and, by capillary forces, form well-ordered arrays. Locomotion and rotation can be achieved by embedding magnetic microparticles within the assemblies. Direct contact of the droplet with air enables in situ manipulation and compartmentalized cascading chemical reactions with selective transport. Applications including functional microreactors, motors, and biomimetic robots are evident.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanofabrication of silicon surfaces for reduced virus adhesion

Nanofabrication is a remarkably effective technique to create desirable nanoscale patterns. Here, the effect of surface nanofabrication on altering virus adhesion to the substrates was examined. Arrays of nanoholes, 50 nm in diameter, 22 nm deep, and 100 nm in pitch distance, were created on silicon (Si) wafers by electron-beam lithography and reactive ion etching. MS2 coliphage, which is 26 ± 2 nm in diameter and is frequently used as a surrogate for human viruses, was applied to investigate the interaction between the virions and smooth or nanostructured Si surfaces. Scanning electron microscopy and atomic force microscopy along with surface wettability analyses revealed that the nanofabrication had the effect of reducing not only the number of viruses attached but also the strength of virus adhesion. These effects were ascribed to the presence of nanoholes, which were inaccessible to the virions due to the unique surface topographical parameters and the surface chemistry, resulting in the decrease of the overall solid contact area for MS2 attachment. The periodic spacing of the nanoholes also limited the unit landing area for MS2 particles, restricting the formation of MS2 aggregates and leading to the reduced amount of MS2 attachment. We anticipate that smart design of a surface’s chemical composition and nanostructure will offer a feasible solution to improve mitigations for controlling viral adhesion and transmission to and from food contact surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large Eddy Simulation of the Southern Ocean

The data set contains seven Large Eddy Simulations (LES) at the Southern Ocean Flux Site for studies of deep turbulent ocean boundary layers, with and without surface wave effects, and with both idealized and observed forcing by wind, surface buoyancy flux and Stokes drift profiles. There are 20 days of hourly statistics computed every half-hour of turbulence quantities; namely, the vertical fluxes of buoyancy (temperature) and momentum, buoyancy and velocity variances, and the turbulent kinetic energy, its production terms and its dissipation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Solid-liquid interfaces are central to a range of interesting phenomena including catalysis, heterogeneous nucleation, water desalination, and biomolecular assembly. While three-dimensional Fast Force Mapping (3D FFM) has emerged as a technique for resolving interfacial solution structure at the molecular scale, key challenges for data interpretation persist, most notably regarding the influence of the probe on the measured structure. Using the mica-water system as a case study, we investigate the effect of hydrophilic and hydrophobic probes on interfacial solution structure measured by 3D FFM. Data from hydrophilic silicon-based probes are in good agreement with molecular dynamics simulations, wherein the innermost water molecules adsorb preferentially at the surface ditrigonal cavity sites followed by two subsequent hydration layers. In contrast, the hydrophobic carbon-based probes detect vertical oscillatory features, but do not show lateral patterning that matches the underlying mica lattice. At high ionic strength, up to six of these oscillatory features are observed extending 2 nm into the solution phase with an average spacing of 0.29 ± (0.04) nm. Further, we also determine that the repulsive hydration force between mica and the hydrophilic probe depends on the nature and concentration of ions in solution. Specifically, solutions with stronger ion-water and ion-ion interactions increase the interfacial viscosity, which results in a stronger repulsive hydration force as the probe approaches the surface. Based on these observations, we present a scheme for controlling the outcomes of particle attachment and aggregation by varying the solution conditions to tune the hydration force.

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

Decoding the dynamics of poleward shifting climate zones using aqua-planet model simulations

Growing evidence indicates that the atmospheric and oceanic circulation experiences a systematic poleward shift in a warming climate. However, the complexity of the climate system, including the coupling between the ocean and the atmosphere, natural climate variability and land-sea distribution, tends to obfuscate the causal mechanism underlying the circulation shift. Here, using an idealised coupled aqua-planet model, we explore the mechanism of the shifting circulation, by isolating the contributing factors from the direct CO 2 forcing, the indirect ocean surface warming, and the wind-stress feedback from the ocean dynamics. We find that, in contrast to the direct CO 2 forcing, ocean surface warming, in particular an enhanced subtropical ocean warming, plays an important role in driving the circulation shift. This enhanced subtropical ocean warming emerges from the background Ekman convergence of surface anomalous heat in the absence of the ocean dynamical change. Additionally, it expands the tropical warm water zone, causes a poleward shift of the mid-latitude temperature gradient, hence forces a corresponding shift in the atmospheric circulation and the associated wind pattern. The shift in wind, in turn drives a shift in the ocean circulation. Our simulations, despite being idealised, capture the main features of the observed climate changes, for example, the enhanced subtropical ocean warming, poleward shift of the patterns of near-surface wind, sea level pressure, storm tracks, precipitation and large-scale ocean circulation, implying that increase in greenhouse gas concentrations not only raises the temperature, but can also systematically shift the climate zones poleward.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Effects of Surface and Top Wind Shear on the Spatial Organization of Marine Stratocumulus-Topped Boundary Layers

Typically, the convective nature of Stratocumulus topped boundary layers (STBL) involves the motion of updrafts and downdrafts, driven by surface fluxes and radiative cooling, respectively. The balance between shear and buoyant forcings at the surface can determine the organization of updrafts between cellular and roll structures. We investigate the effect of varying shear at the surface and top of the STBL using Large Eddy Simulations, taking DYCOMS II RF01 as a base case. We focus on spatial identification of the following features: coherent updrafts and downdrafts, and observe how they are affected by varying shear. Stronger surface shear organizes the updrafts in rolls, causes less well-mixed thermodynamic profiles, and decreases cloud fraction and liquid water path (LWP). Stronger top shear also decreases cloud fraction and LWP more than surface shear, by thinning the cloud from the top. Features with stronger top than surface shear are associated with a net downward momentum transport and show early signs of decoupling. Classifying updrafts and downdrafts based on their vertical span and horizontal size confirms the dominance of tall objects spanning the whole STBL. Tall objects occupy 30% of the volume in the STBL, while short ones occupy less than 1%. For updraft and downdraft fluxes, these tall objects explain 65% of the vertical velocity variance and 83% of the buoyancy flux, on average. Stronger top shear also weakens the contribution of downdrafts to the turbulent fluxes and tilts the otherwise vertical development of updrafts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
DOE OSTI2025

Predictive numerical modeling of plasma-induced surface roughness and wettability evolution in LM-PAEK/CF tape

Plasma surface modification effectively enhances adhesion in thermoplastic composites, yet its impacts on high-performance polymers like low-melting polyaryletherketone (LM-PAEK) remain inadequately quantified. Here, this study integrates experimental analysis and numerical modeling to characterize surface roughness and wettability changes in LM-PAEK/carbon fiber composites treated with atmospheric plasma. Atomic Force Microscopy quantified surface topography (n = 10 per condition for contact angles), while static contact-angle assessments measured wettability. Roughness rapidly increased from ∼0.2 nm to 1.6 nm, and contact angle reduced from ∼90° to 24°, both stabilizing after 25–30 s of exposure. A semi-empirical, physics-informed framework was calibrated to these data, coupling surface chemistry via the Owens–Wendt decomposition with topography via the Wenzel roughness factor, and evaluated using out-of-sample (cross-validated) tests, while static contact angle assessments measured wettability. Numerical predictions matched experimental results closely (RMSE <5%, R 2 > 0.95). Incorporating material-specific parameters, the calibrated model supports plasma-treatment optimization and provides quantitative guidance for improving interfacial adhesion in thermoplastic composite manufacturing.

Atomic Force Microscopy↗
DOE OSTI2024

Null states and time evolution in a toy model of black hole dynamics

Abstract Spacetime wormholes can provide non-perturbative contributions to the gravitational path integral that make the actual number of statese S in a gravitational system much smaller than the number of states$$ {e}^{S_{\textrm{p}}} $$ e S p predicted by perturbative semiclassical effective field theory. The effects on the physics of the system are naturally profound in contexts in which the perturbative description actively involvesN=O(e S ) of the possible$$ {e}^{S_{\textrm{p}}} $$ e S p perturbative states; e.g., in late stages of black hole evaporation. Such contexts are typically associated with the existence of non-trivial quantum extremal surfaces. However, by forcing a simple topological gravity model to evolve in time, we find that such effects can also have large impact forN≪e S (in which case no quantum extremal surfaces can arise). In particular, even for smallN, the insertion of generic operators into the path integral can cause the non-perturbative time evolution to differ dramatically from perturbative expectations. On the other hand, this discrepancy is small for the special case where the inserted operators are non-trivial only in a subspace of dimensionD≪e S . We thus study this latter case in detail. We also discuss potential implications for more realistic gravitational systems.

Physics↗
DOE OSTI2026

Strain-Driven Evolution of Structural and Carrier Recombination Dynamics in Germanium

Strain engineering in group-IV semiconductors, in particular germanium (Ge), offers a promising route for advancing next-generation optoelectronic device performance. High minority carrier lifetime serves as a direct indicator of superior material quality and device efficiency. Several factors govern the minority carrier lifetime in both strained Ge and strained GeSn, such as strain level, epilayer thickness, defects, surface roughness, and Sn alloying. In this study, the impact of biaxial strain on effective minority carrier lifetimes of tensile-strained Ge (0% ..epsilon..-Ge/Al?As, 0.78% ..epsilon..-Ge/In0.115?Ga0.885?As, and 0.93% ..epsilon..-Ge/In0.16?Ga0.84?As) and compressively strained GeSn (-0.53% c-Ge0.97?Sn0.03/Al?As) epilayers, grown by molecular beam epitaxy, was experimentally investigated via the microwave-reflection photoconductive decay (..mu..-PCD) technique as a simultaneous function of thickness and strain. The structural and strain-relaxation properties were analyzed by high-resolution x-ray diffraction and Raman spectroscopy, while surface morphology analysis using atomic force microscopy provided insights into the surface roughness of strained Ge-based epilayers. Defect characterization by cross-section transmission electron microscopy revealed superior crystalline quality of ..epsilon..-Ge in one epilayer, while twin boundary formation was observed in the other. We investigated the carrier recombination dynamics in epitaxially strained Ge by extracting the bulk recombination lifetime and surface recombination velocity using the thickness-dependent minority carrier lifetime. High effective minority carrier lifetimes of approximately 60-340 ns were achieved at high strain levels with minimal dependence on the thickness of the strained Ge-based epilayers by means of the ..mu..-PCD technique. Minority carrier lifetimes in Ge-based epilayers exhibit a quadratic dependence on the biaxial strain, ranging from -0.88% (compressive) to +1.6% (tensile). The analysis of the carrier recombination dynamics in strained Ge-based heterostructures offers a pathway to designing group-IV based optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic force microscopy and scanning electron microscopy characterization of the controlling of surface morphology of epoxy‐amine‐cured spin‐coated films

Abstract Atomic force microscopy (AFM) was successfully used to study spin‐coated, amine‐cured epoxy film microstructure and morphology. The air‐epoxy and epoxy‐substrate interfaces were examined using tapping‐mode height and phase imaging AFM. The impact of relative humidity on the morphology and microstructure of the surfaces was determined. AFM was able to elucidate the changes on the surface as relative humidity during processing increased. It was observed that large nodular formations formed on the epoxy surface expose to the air but not epoxy surface formed on the substrate in addition to varying regions of more or less compliant structures, which was attributed to carbamate formation caused by the amine curing agent reaction with atmospheric CO 2 . Scanning electron microscopy (SEM) was used to further elucidate interface and interphase morphology of spin‐coated epoxies. Experimentation also demonstrated that post‐curing above the glass transition did not change the morphology structure, suggesting surface structures are “locked‐in.” SEM was used to further elucidate how the interface and interphase change with changing environmental conditions at both the air‐epoxy and epoxy‐substrate interface/interphases, including the impact of atmospheric CO 2 on Marangoni cell formation.

Shenk, Timothy M.↗
DOE OSTI2023

High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy

Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.

25 ENERGY STORAGE↗
DOE OSTI2026

The role of local shipping emissions in aerosol-cloud interactions in the central Arctic

Arctic shipping is projected to increase as sea ice retreats, yet the impact of modern low-sulfur ship emissions on Arctic clouds and radiation remain poorly constrained. We use year-long in situ observations from the MOSAiC expedition to characterize ship-aerosol-cloud interactions for an icebreaker burning ultra-low sulfur fuel (0.1% mass per mass). Exhaust plumes were found to be strongly enriched in Aitken-mode particles, organic aerosol, and black carbon, but showed no detectable enhancement in particulate sulfate. Despite reduced hygroscopicity relative to ambient aerosols, ship emissions substantially increased local cloud condensation nuclei concentrations. A droplet activation parameterization was applied to quantify responses in cloud droplet number concentration ( N d ) to ship-induced perturbations in low-level Arctic clouds. In winter, abundant background accumulation-mode particles from Arctic haze supplied nearly all cloud droplets, while additional particles from ship emissions had little impact on N d . In contrast, during summer months, when unperturbed background aerosol concentrations are low, ship emissions nearly doubled N d compared to average background conditions and increased N d by a factor of five compared to very clean background conditions (25th percentile of background aerosol number concentrations). Longwave radiative transfer simulations for typical conditions of summer Arctic low-level clouds/fog suggest that these ship-induced increases in N d locally (i.e. <100 km downwind) lead to enhanced net surface longwave fluxes and consequent warming, primarily for optically thin clouds (liquid water path (LWP) ⩽ 30 g·m −2 ). For LWP = 10 g · m −2 , ship emissions lead to an increase of 1 W · m −2 in cloud longwave forcing at the surface compared to average unperturbed conditions (+7% relative increase), and up to 4 W · m −2 when compared to very clean background conditions (+22% relative increase). Even ultra-low sulfur fuel emissions can therefore locally and episodically modify Arctic cloud microphysics and radiative properties, especially during summer, implying that future increases in Arctic shipping could have non-negligible regional climate impacts.

Arctic↗
DOE OSTI2026

Urban Land Surface Effects on Summertime Clouds and Moist Convection in Houston Under Different Synoptic Conditions

Urban landscapes modify cloud formation and convection through complex thermodynamic and aerodynamic processes; however, their influence under different synoptic regimes remains poorly understood. This study investigates the impact of the Houston metropolitan area on summertime cloud cover and convective cell characteristics using a combination of satellite observations, radar data, and high-resolution process-based modeling. We isolate urban effects by comparing model simulations with realistic urban land cover against hypothetical scenarios where all urban areas are replaced by rural vegetation. Results reveal that Houston's land cover consistently enhances cloud fraction and convective activity relative to surrounding rural areas, altered by large-scale meteorological forcing. Under weakly forced conditions, enhanced surface heat flux primarily contributes to driving low-level convergence and vertical ascent, leading to over 8% cloud fraction increase between 2 and 6 km over the city. Under strongly forced conditions, urban influences manifest differently depending on cloud type. For non-convective clouds, the city acts as a barrier that decelerates and lifts moist southerly inflow, increasing low cloud cover over the urban core, while decreasing it downwind the city. For convective clouds, both synoptic ascent and urbanization modulate moisture redistribution and cloud structure, producing modest cloud enhancement over the city and slight suppression over the downwind area. Urbanization exerts small changes in the intensity of the convective cells; however, it significantly decreases their duration and traveling distance. This work highlights the importance of accounting for land surface heterogeneity in modeling clouds and precipitation and demonstrates that urban impacts on clouds are highly regime-dependent.

Liu, Ye [Pacific Northwest National Laboratory (PN↗