River Plume Liftoff Dynamics and Surface Expressions
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R. A. Branch↗
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Seeing Beyond the Surface -- Structural Dynamics Identification through Multi-View Radiographic Imaging
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Rohe, Daniel Peter [Sandia National Laboratories (↗
Comparison of Surface Tension Generation Methods in Smoothed Particle Hydrodynamics for Dynamic Systems
Developing robust numerical models of dynamic surface tension dominated multiphase systems is an ongoing challenge, especially in scenarios with large density and viscosity ratios. This is critical to the design and understanding of various physical and engineering systems, such as fluidized beds, fuel injectors, and drug delivery schemes. Much of the computational work in surface tension dominated multiphase flows has employed the continuum surface force method (CSF) of Brackbill et al. [1], which recasts surface tension from a surface force to a volumetric force that can be imposed in the vicinity of an interface. The CSF method produces accurate results across a variety of systems, however it relies on the identication of surface normals, which can be unreliable under certain conditions. Alternative methods of simulating surface tension have been proposed. Here the advantages and disadvantages of the CSF method in comparison to a pairwise forces (PF) method proposed by Tartakovsky and Panchenko [2] are explored. The CSF and PF methods are used in a smoothed particle hydrodynamics (SPH) framework to model dynamic systems. Results are compared to existing test cases from the literature and to analytic solutions derived from fundamental normal mode behavior of bubbles and droplets. A physical system for which the PF method is more stable and physically appropriate than the CSF method is identied.
smoothed particle hydrodynamics, multiphase flow↗
1 H chemical shift anisotropy: a high sensitivity solid-state NMR dynamics probe for surface studies?
We report dynamics play significant roles in chemistry and biochemistry-molecular motions impact both large- and small-scale chemical reactions in addition to biochemical processes. In many systems, including heterogeneous catalysts, the characterization of dynamics remains a challenge. The most common approaches involve the solid-state NMR measurement of anisotropic interactions, in particular 2 H quadrupolar coupling and 1 H–X dipolar coupling, which generally require isotope enrichment. Due to the high sensitivity of 1 H NMR, 1 H chemical shift anisotropy (CSA) is a particularly enticing, and underexplored, dynamics probe. We carried out 1 H CSA and 1 H– 13 C dipolar coupling measurements in a series of model supported complexes to understand how 1 H CSA can be leveraged to gain dynamic information for heterogeneous catalysts. Mathematical descriptions are given for the dynamic averaging of the CSA tensor, and its dependence on orientation and asymmetry. The variability of the orientation of the tensor in the molecular frame, in addition to its magnitude and asymmetry, negatively impacts attempts to extract quantitative dynamic information. Nevertheless, 1 H CSA measurements can reveal useful qualitative insights into the motions of a particularly dilute site, such as from a surface species.
1H chemical shift anisotropy↗
Revealing an Intermediate Cu–O/OH Superstructure on Cu(110)
Identifying the atomic structure and formation mechanism of intermediates during chemical transformations is challenging because of their short-lived nature. With a combination of microscopic and spectroscopic measurements and first-principles calculations, herein we report the formation of a metastable intermediate Cu–O/OH superstructure during the reaction of hydrogen with oxygen-covered Cu(110). This superstructure resembles the parent c(6 × 2)-O phase and can be termed as c(6 × 2)-(4O+2OH) with OH groups occupying the missing Cu sites between isolated Cu atoms. Using atomistic calculations, we elucidate the reaction pathways leading to the c(6 × 2)-(4O+2OH) formation via both molecular and dissociative H 2 adsorption. In this work, the results demonstrate the complex surface dynamics resulting from the parallel reaction pathways and may open up the possibility of directing the reaction dynamics by deliberately manipulating transient surface structure and composition.
36 MATERIALS SCIENCE↗
Control and dynamics study for the satellite power system. Volume 1: MPTS/SPS collector dynamic analysis and surface deformation
The basic dynamic properties and performance characteristics of the microwave power transmission satellite antenna were analyzed in an effort to develop criteria, requirements, and constraints for the control and structure design. The vibrational properties, the surface deformation, and the corresponding scan loss under the influence of disturbances are considered.
Wang, S. J.↗
Probing itinerant carrier dynamics at the diamond surface using single nitrogen vacancy centers
Color centers in diamond are widely explored for applications in quantum sensing, computing, and networking. Their optical, spin, and charge properties have extensively been studied, while their interactions with itinerant carriers are relatively unexplored. Here, we show that NV centers situated 10 ± 5 nm of the diamond surface can be converted to the neutral charge state via hole capture. By measuring the hole capture rate, we extract the capture cross section, which is suppressed by proximity to the diamond surface. The distance dependence is consistent with a carrier diffusion model, indicating that the itinerant carrier lifetime can be long, even at the diamond surface. Measuring dynamics of near-surface NV centers offers a tool for characterizing the diamond surface and investigating charge transport in diamond devices.
Physics↗
Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins
Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.
Orientational energy landscapes, Rotational dynami↗
Assessment of Near-Angle Scatter on Exo-Earth Coronagraphy
A first order single surface analysis indicates that, to enable coronagraphic detection and characterization of exo-Earth planets, near angle scatter must be considered when specifying optical surfaces for a potential Habitable World Observatory. Based on arbitrary error budget allocations and using Rayleigh-Rice Vector Scatter Theory, Generalized Harvey-Shack Scalar Scatter Theory, and Greynolds Approximation, ‘placeholder’ specifications for the primary mirror are derived: Static Surface Roughness < 1 nm rms, and Dynamic Surface Roughness < 1 pm PV. These specifications will change once error budget allocations are defined. Analysis does not include scatter from more than just the primary mirror, coating structure, edges, contamination, micrometeoroid impacts, etc.
H. Philip Stahl↗
Evolution of surface and sub-surface morphology and chemical state of exsolved Ni nanoparticles
Dynamic surface and subsurface morphology and chemistry of socketed nanoparticles is monitored in situ for an important emerging class of nanoparticles.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Liquid oxygen sloshing in Space Shuttle External Tank
This paper describes a numerical simulation of the hydrodynamics within the liquid oxygen tank of the Space Shuttle External Tank during liftoff. Before liftoff, the tank is filled with liquid oxygen (LOX) to approximately 97 percent with the other 3 percent containing gaseous oxygen (GOX) and helium. During liftoff, LOX is drained from the bottom of the tank, and GOX is pumped into the tank's ullage volume. There is a delay of several seconds before the GOX reaches the tank which causes the ullage pressure to decrease for several seconds after liftoff; this pressure 'slump' is a common phenomenon in rocket propulsion. When four slosh baffles were removed from the tank, the ullage gas pressure dropped more rapidly than in all previous flights. The purpose of this analysis was to determine whether the removal of the baffles could have caused the increased pressure 'slump' by changing the LOX surface dynamics. The results show that the LOX surface undergoes very high vertical accelerations (up to 5 g) and, therefore, splashing almost certainly occurs. The number of baffles does not affect the surface if the structural motion is assumed; but, the number of baffles may affect the structural motion of the tank.
Kannapel, M. D.↗
Acoustic characteristics and dynamic structural loading of an ASTOVL aircraft in hover
Measurements of surface dynamic loading and freestream acoustics were made for an ASTOVL model in hover, to quantify the effects of elevated temperature on the acoustic field and surface loading. Data were acquired for a many combinations of operating parameters: model height above the ground plane, nozzle pressure ratio, and jet exit stagnation temperature. For many conditions, strong tones were observed, with amplitudes up to 150 dB. The frequencies of the strongest tones were well predicted by a model assuming feedback between the nozzle exit and the ground plane. The model also accounts for many of the variations in frequency observed with changes in model height, nozzle pressure ratio, and jet temperature. Broadband sound pressure levels up to 170 dB were also recorded. The maximum levels occurred at approximately 3 equivalent jet diameters above the ground plane. For the majority of the cases, the increase in noise due to temperature was less than expected based on free jet correlations.
Mitchell, L. K.↗
M-STAR: Magnetism second target advanced reflectometer at the Spallation Neutron Source
M-STAR is a next generation polarized neutron reflectometer with advanced capabilities. A new focusing guide concept is optimized for samples with dimensions down to a millimeter range. A proposed hybrid pulse-skipping chopper will enable experiments at constant geometry at one incident angle in a broad range of wavevector transfer Q up to 0.3 A –1 for specular, off-specular, and GISANS measurements. M-STAR will empower nanoscience and spintronics studies routinely on small samples (~2 × 2 mm 2 ) and of atomic-scale thickness using versatile experimental conditions of magnetic and/or electric fields, light, and temperature applied in situ to novel complex device-like nanosystems with multiple buried interfaces. M-STAR will enable improved grazing incidence diffraction measurements, as a surface-sensitive depth-resolved probe of, e.g., the out-of-plane component of atomic magnetic moments in ferromagnetic, antiferromagnetic, and more complex structures as well as in-plane atomic-scale structures inaccessible with contemporary diffractometry and reflectometry. New horizons will be opened by the development of an option to probe near-surface dynamics with inelastic grazing incidence scattering in the time-of-flight mode. These novel options in combination with ideally matched parameters of the second target station will place M-STAR in the world’s leading position for high resolution polarized reflectometry.
47 OTHER INSTRUMENTATION↗
The interaction of plume heads with compositional discontinuities in the Earth's mantle
The effects of compositional discontinuities of density and viscosity in the Earth's mantle on the ascent of mantle plume heads is studied using a boundary integral numerical technique. Three specific problems are considered: (1) a plume head rising away from a deformable interface, (2) a plume head passing through an interface, and (3) a plume head approaching the surface of the Earth. For the case of a plume attached to a free-surface, the calculated time-dependent plume shapesare compared with experimental results. Two principle modes of plume head deformation are observed: plume head elingation or the formation of a cavity inside the plume head. The inferred structure of mantle plumes, namely, a large plume head with a long tail, is characteristic of plumes attached to their source region, and also of buoyant material moving away from an interface and of buoyant material moving through an interface from a high- to low-viscosity region. As a rising plume head approaches the upper mantle, most of the lower mantle will quickly drain from the gap between the plume head and the upper mantle if the plume head enters the upper mantle. If the plume head moves from a high- to low-viscosity region, the plume head becomes significantly elongated and, for the viscosity contrasts thought to exist in the Earth, could extend from the 670 km discontinuity to the surface. Plume heads that are extended owing to a viscosity decrease in the upper mantle have a cylindrical geometry. The dynamic surface topography induced by plume heads is bell-shaped when the top of the plume head is at depths greater than about 0.1 plume head radii. As the plume head approaches the surface and spreads, the dynamic topography becomes plateau-shaped. The largest stresses are produced in the early stages of plume spreading when the plume head is still nearly spherical, and the surface expression of these stresses is likely to be dominated by radial extension. As the plume spreads, compressional stresses on the surface are produced beyond the edges of the plume; consequently, extensional features will be produced above the plume head and may be surrounded by a ring of compressional features.
Manga, Michael↗
Sea surface height variability during 1986-1988 in the tropical Pacific Ocean
A description of the sea surface height variabilities during 1986-1988 in the tropical Pacific Ocean is presented on the basis of Geosat altimeter data and a tropical Pacific Ocean GCM (OGCM) forced with observed winds from Florida State University. Both data sets are validated against in situ sea-level measurements at 12 selected sea-level stations in the equatorial Pacific and were found to be in good agreement with these measurements with correlation coefficients of 0.69 for Geosat and 0.71 for OGCM. The Geosat altimeter data are capable of describing sea surface height variabilities during 1986-1988 in the tropical Pacific, in particular, the seasonal cycle, the 1987 El Nino and 1988 La Nina episodes, and the December 1986 equatorial Kelvin wave event. The OGCM-simulated surface dynamic height is found to be sensitive to different surface wind products.
Chao, YI↗
Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers
Abstract Although F‐Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter‐ and intra‐Chain interactions responsible for self‐healing of F‐Containing copolymers composed of pentafluorostyrene and n‐butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ‐σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic‐σ‐lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self‐healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic‐σ‐lock (~70 %) contributions. These interactions are significantly diminished for non‐self‐healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non‐Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self‐healable batteries and energy storage devices.
Gaikwad, Samruddhi↗
Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers
Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗