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NASA NTRS1993

Viewpoint 9--molecular structure of aqueous interfaces

In this review we summarize recent progress in our understanding of the structure of aqueous interfaces emerging from molecular level computer simulations. It is emphasized that the presence of the interface induces specific structural effects which, in turn, influence a wide variety of phenomena occurring near the phase boundaries. At the liquid-vapor interface, the most probable orientations of a water molecule is such that its dipole moment lies parallel to the interface, one O-H bond points toward the vapor and the other O-H bond is directed toward the liquid. The orientational distributions are broad and slightly asymmetric, resulting in an excess dipole moment pointing toward the liquid. These structural preferences persist at interfaces between water and nonpolar liquids, indicating that the interactions between the two liquids in contact are weak. It was found that liquid-liquid interfaces are locally sharp but broadened by capillary waves. One consequence of anisotropic orientations of interfacial water molecules is asymmetric interactions, with respect to the sign of the charge, of ions with the water surface. It was found that even very close to the surface ions retain their hydration shells. New features of aqueous interfaces have been revealed in studies of water-membrane and water-monolayer systems. In particular, water molecules are strongly oriented by the polar head groups of the amphiphilic phase, and they penetrate the hydrophilic head-group region, but not the hydrophobic core. At infinite dilution near interfaces, amphiphilic molecules exhibit behavior different from that in the gas phase or in bulk water. This result sheds new light on the nature of hydrophobic effect in the interfacial regions. The presence of interfaces was also shown to affect both equilibrium and dynamic components of rates of chemical reactions. Applications of continuum models to interfacial problems have been, so far, unsuccessful. This, again, underscores the importance of molecular-level information about interfaces.

Review, Tutorial↗

DOE OSTI2018

Measurement of Heat of Vaporization for Research Gasolines and Ethanol Blends by DSC/TGA

The heat of vaporization (HOV) is a relatively poorly studied fuel property that can be related to a fuel's evaporation characteristics and knock resistance and, therefore, the emissions and efficiency of direct-injection spark-ignition engines. Methods for measuring the HOV of complex gasoline mixtures and blends of gasoline with ethanol and other oxygenates require additional development. Recently, we described a differential scanning calorimetry/thermogravimetric (DSC/TGA) method to perform HOV measurements. Herein we describe a detailed investigation of factors affecting the precision and accuracy of the DSC/TGA method and examine enthalpy evolution and mass loss rate for research gasolines as a function of fraction evaporated. Examination of n-hexane evaporation using several DSC/TGA pan/lid configurations showed that initial sample loss can be reduced using a well-fitting pinhole lid on the sample pan, which reduces the evaporation rate during the balance of the experiment. However, additional experiments with research gasolines revealed that tight lid placement on the pans is not always achieved. Nevertheless, accurate total HOV measurements, with less than 10% initial sample loss, could be achieved for low volatility gasolines regardless of lid placement. A higher mass loss might be expected for higher vapor pressure (wintertime) gasolines. Because of variations in pan lids and their placement and their significant impact on results, quantitative comparisons between different samples of mass loss rate and heat flow curves versus time or fraction evaporated are not yet possible. However, features in the mass loss rate and heat flow curves are reproducible. Furthermore, results show that ethanol-gasoline blend evaporation is highly influenced by the formation of near-azeotropic mixtures of ethanol and specific gasoline components, causing a flattening of the mass and heat curves, with a sharp evaporation rate reduction after the ethanol is evaporated.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1972

An observation of the Gulf Stream surface front structure by ship, aircraft, and satellite.

Evaluation of observations of surface temperature and salinity along the western edge of the Gulf Stream made from a ship and of concurrent temperature observations obtained by instrumented aircraft at six altitudes. The major feature along a five-kilometer line normal to the Stream's edge is a temperature gradient of about 0.75 C/kilometer within which are embedded two abrupt temperature increases of about 1.5 C. Temperature variations were compensated by salinity variations, yielding nearly constant density through the frontal zone; a sharp lateral current shear was associated with the thermohaline mixing region between the steps. The attenuation of surface temperature measured by the airborne radiometer was compared with a theoretical model. The analysis supports the view that a two-part correction technique is required: one part for bulk-skin temperature differences, and another for atmospheric attenuation of sea surface emission due to the mass and temperature of interfering gases.

Maul, G. A.↗

NASA NTRS1980

Transient corona effects on a wire over the ground

The nuclear EMP effect on VLF/trailing wire antennas is investigated in relation to new features of corona effects. Previous experimental results on transmission lines with corona under E 80 kV/cm recorded in the nanosecond time frame are analyzed. A nonlinear macroscopic model which describes a transmission line with corona is discussed. The model not only accounts for overall waveform, but also describes the sharp changes in the waveform associated with the corona onset.

Chen, K. C.↗

NASA NTRS1985

Nonradial Pulsation and Mass Loss in Early B Stars

It has been firmly established that nonradial pulsation (NRP) probably occurs in nearly all sharp-lined early B stars near the main sequence. A recent breakthrough occurred with the discovery of quasi emission/absorption bumps moving across the line profiles of the rapid rotators zeta Oph and alpha Vir. It was found that an intermediate-1 (1=8) NRP mode is responsible for these features in zeta Oph. Some 20 Be and Bn stars were monitored and convincing evidence for NRP in 13 of them was found. Line profile variations suggestive of NRP in the other 7 were also discovered. A search for line profile variables among moderate rotators has turned up NRP in epsilon and eta Lep, with v sin i's of 140 and 70 km/sec, respectively. It now seems that NRP can be present at all rotational velocities with equal frequency (near 100%! . However, at most 20% of these stars exhibit detectable photometric variations.

Penrod, G. D.↗

NASA NTRS1991

Property and microstructural nonuniformity in the yttrium-barium-copper-oxide superconductor determined from electrical, magnetic, and ultrasonic measurements

The purpose of this dissertation was the following: (1) to characterize the effect of pore fraction on a comprehensive set of electrical and magnetic properties for the yttrium-barium-copper-oxide (YBCO) high temperature ceramic superconductor; and (2) to determine the viability of using a room-temperature, nondestructive characterization method to aid in the prediction of superconducting (cryogenic) properties. The latter involved correlating ultrasonic velocity measurements at room temperature with property-affecting pore fraction and oxygen content variations. The use of ultrasonic velocity for estimating pore fraction in YBCO is presented, and other polycrystalline materials are reviewed, modeled, and statistically analyzed. This provides the basis for using ultrasonic velocity to interrogate microstructure. The effect of pore fraction (0.10-0.25) on superconductor properties of YBCO samples was characterized. Spatial (within-sample) variations in microstructure and superconductor properties were investigated, and the effect of oxygen content on elastic behavior was examined. Experimental methods used included a.c. susceptibility, electrical, and ultrasonic velocity measurements. Superconductor properties measured included transition temperature, magnetic transition width, transport and magnetic critical current density, magnetic shielding, a.c. loss, and sharpness of the voltage-current characteristics. An ultrasonic velocity image constructed from measurements at 1mm increments across a YBCO sample revealed microstructural variations that correlated with variations in magnetic shielding and a.c. loss behavior. Destructive examination using quantitative image analysis revealed pore fraction to be the varying microstructural feature.

Roth, Don J.↗

DOE OSTI2014

Understanding resonant tunnel transport in non-identical and non-aligned clusters as applied to disordered carbon systems

We study the conductance spectra and the corresponding current-voltage characteristics of a set of three impurity clusters of different sizes arranged in the form of a scalene triangle and compare with the transport of their horizontal and vertical configurations. The tuning capability of resonant tunnelling features in a quantum dot device made of these non-aligned impurity clusters is demonstrated by re-distributing their diameters and inter-cluster distances in a systematic manner. By manipulating the inter-cluster coupling for a scalene triangular configuration, the transition of current-voltage curves from a step-like feature to a negative differential resistance can be produced. This process also yields conductance features for triangular configurations, which can be compared to the quantum dot structures perfectly aligned to the direction of the propagating wavevector. The strength of inter-cluster coupling or order parameter for these configurations is analysed from the relative variation of the width and the energy difference of the sharp and broad peaks observed in the density of states spectra. Based on the relative change of the inter-cluster coupling with the cluster configurations, a transport model applicable to structurally inhomogeneous systems is proposed in order to explain the experimentally observed variation of the energy band gap with the disorder parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Temporal entanglement transitions in the periodically driven Ising chain

Periodically driven quantum systems can host non-equilibrium phenomena without static analogs, including in their entanglement dynamics. Here, we discover (TET) in a Floquet spin chain, which correspond to a quantum phase transition in the spectrum of the entanglement Hamiltonian and are signaled by dynamical spontaneous symmetry breaking. We identify the symmetry principles underlying these transitions: they appear when the driven Hamiltonian preserves global symmetry (here, ℤ2), the initial state respects this symmetry, and the reduced density matrix carries weight in both subsystem-parity sectors, with TET occurring precisely when the sector weights become equal (given the previous two conditions are also satisfied). Intriguingly, we find these transitions across a broad range of driving frequencies (from adiabatic to high-frequency regime) and independently of drive details, where they manifest as periodic, sharp entanglement spectrum reorganizations marked by the Schmidt-gap closure, a vanishing entanglement echo, and symmetry-quantum-number flips, while remaining invisible to conventional local observables. At high frequencies, the entanglement Hamiltonian acquires an intrinsic timescale decoupled from the drive period, rendering the transitions genuine steady-state features. Finite-size scaling reveals universal critical behavior with correlation-length exponent 𝜈 = 1, matching equilibrium Ising universality despite its emergence from purely dynamical mechanisms decoupled from static criticality. Furthermore, our work establishes TET as novel features in Floquet quantum matter.

36 MATERIALS SCIENCE↗

DOE OSTI2021

SOC Synthetic Microstructure Bank

QUICK START: Start with property_library.html (can be found by typing the filename into the query box) and use the interactive table to filter, sort, and select a microstructure with the desired properties. Search for the alphabetic code to obtain the corresponding dataset. Full description: This is a bank of 1,970 unique 3-phase electrode microstructure files. When you account for reassigning phase IDs (e.g. declare that 1=Ni and 2=pore, instead of 1=pore and 2=Ni), it actually represents 5,910 unique electrode microstructures, each of which could be considered to be either an air or a fuel electrode (e.g. declare that the phase IDs correspond to pore, Ni, and YSZ; or that they correspond to pore, LSCF, and GDC; or whatever electron-conductor and ion-conductor combination is being studied). The voxel size is 50 nm and each electrode file contains a 4x4 grid of (12.5 micron)^3 sub-volumes. If placed together in a grid, they comprise a 50x50x12.5 micron electrode (note that the interfaces between sub-volumes will be sharp; this can be mitigated via simulating annealing/relaxation). The sub-volumes can also be used individually for a reasonably sized 12.5 micron cubic region-of-interest. A user can simply consider the voxel size to be a different value to rescale the volumes (and all of their morphological features, including particle size) as desired. These microstructures were generated using DREAM3D. The general procedure is outlined in https://doi.org/10.1016/j.jpowsour.2018.03.025 The file names are an alphabetic code having to do with the input parameters used in DREAM3D when they were generated. Most users would be best served by starting with the file property_library.html or property_library_subvols.html (which lists properties for each individual subvolume). These files contain a catalogue of the actual, measured properties of every microstructure in the database. Any combination of property values can be filtered and sorted until a desired electrode is found, at which point the user can find the file corresponding to that alphabetic code. The properties in the catalogue include connected TPB density, and for each phase: phase fraction, average particle size, polydispersity of particle size, tortuosity, and connected pair-wise interfacial area. They also include what fraction of each property is connected through to the interfaces of the volume. If the desired combination of properties is not found at first, remember that the phase IDs can be re-assigned arbitrarily, e.g. swapping 1s and 2s. In fact, the database was generated with this in mind so as not to generate redundant microstructures. If the database does not contain the desired property combinations, try to search for the other possible permutations of those properties with re-assigned phase IDs. Please cite https://doi.org/10.1149/10301.0909ecst for use. Please contact the maintainer, William K. Epting, for additional information or assistance.

3D microstructure↗

NASA NTRS2015

Combined Structural and Compositional Evolution of Planetary Rings Due to Micrometeoroid Impacts and Ballistic Transport

We introduce improved numerical techniques for simulating the structural and compositional evolution of planetary rings due to micrometeoroid bombardment and subsequent ballistic transport of impact ejecta. Our current, robust code is capable of modeling structural changes and pollution transport simultaneously over long times on both local and global scales. In this paper, we describe the methodology based on the original structural code of Durisen et al. (1989, Icarus 80, 136-166) and on the pollution transport code of Cuzzi and Estrada (1998, Icarus 132, 1-35). We provide demonstrative simulations to compare with, and extend upon previous work, as well as examples of how ballistic transport can maintain the observed structure in Saturn's rings using available Cassini occultation optical depth data. In particular, we explicitly verify the claim that the inner B (and presumably A) ring edge can be maintained over long periods of time due to an ejecta distribution that is heavily biased in the prograde direction through a balance between the sharpening effects of ballistic transport and the broadening effects of viscosity. We also see that a "ramp"-like feature forms over time just inside that edge. However, it does not remain linear for the duration of the runs presented here unless a less steep ejecta velocity distribution is adopted. We also model the C ring plateaus and find that their outer edges can be maintained at their observed sharpness for long periods due to ballistic transport. We hypothesize that the addition of a significant component of a retrograde-biased ejecta distribution may help explain the linearity of the ramp and is probably essential for maintaining the sharpness of C ring plateau inner edges. This component would arise for the subset of micrometeoroid impacts which are destructive rather than merely cratering. Such a distribution will be introduced in future work.

Cassini↗

DOE OSTI2015

Origin of structural analogies and differences between the atomic structures of GeSe{sub 4} and GeS{sub 4} glasses: A first principles study

First-principles molecular dynamics simulations based on density functional theory are employed for a comparative study of structural and bonding properties of two stoichiometrically identical chalcogenide glasses, GeSe{sub 4} and GeS{sub 4}. Two periodic cells of 120 and 480 atoms are adopted. Both glasses feature a coexistence of Ge-centered tetrahedra and Se(S) homopolar connections. Results obtained for N = 480 indicate substantial differences at the level of the Se(S) environment, since Ge–Se–Se connections are more frequent than the corresponding Ge–S–S ones. The presence of a more prominent first sharp diffraction peak in the total neutron structure factor of glassy GeS{sub 4} is rationalized in terms of a higher number of large size rings, accounting for extended Ge–Se correlations. Both the electronic density of states and appropriate electronic localization tools provide evidence of a higher ionic character of Ge–S bonds when compared to Ge–Se bonds. An interesting byproduct of these investigations is the occurrence of discernible size effects that affect structural motifs involving next nearest neighbor distances, when 120 or 480 atoms are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Generalized hydrodynamics, quasiparticle diffusion, and anomalous local relaxation in random integrable spin chains

We report on the nonequilibrium dynamics of random spin chains that remain integrable (i.e., solvable via Bethe ansatz): because of correlations in the disorder, these systems escape localization and feature ballistically spreading quasiparticles. We derive a generalized hydrodynamic theory for dynamics in such random integrable systems, including diffusive corrections due to disorder, and use it to study nonequilibrium energy and spin transport. We demonstrate that diffusive corrections to the ballistic propagation of quasiparticles can arise even in noninteracting settings, in sharp contrast to clean integrable systems. This suggests that operator fronts broaden diffusively in random integrable systems. By tuning parameters in the disorder distribution, one can drive this model through an unusual phase transition, between a phase where all wave functions are delocalized and a phase in which low-energy wave functions are quasilocalized (in a sense we specify). Both phases have ballistic transport; however, in the quasilocalized phase, local autocorrelation functions decay with an anomalous power law, and the density of states diverges at low energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Magnetic Monopoles and Dark Matter

Schwinger’s idea about the magnetic world of the early Universe, in which magnetic charges (monopoles) and magnetic atoms (g{sup +}g{sup –}) could be formed, is developed. In the present-day Universe magnetic charges with energies in the GeV range can be formed in the magnetospheres of young pulsars in superstrong magnetic fields. Spectroscopic features of magnetic atoms and possibilities for their observations are discussed. Relic magnetic atoms can contribute up to 18% to the dark matter density. The gamma-ray excess at our Galactic center could arise under two-photon annihilation of magnetic charges as a cooperative effect from neutron stars. A sharp physical difference of Schwinger’s magnetic world from Dirac’s present-day electric world is pointed out. Artificial magnetic monopoles are also mentioned briefly.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Summary of the the 11th Symposium of the International Society of Root Research

11th Symposium of the International Society of Root Research (ISRR11) and the 9th International Symposium on Root Development (Rooting2021) - Root Biology Never Sleeps virtual meeting May 24 - 28. These meetings are generally held in separate years. However, because of travel restrictions imposed by the COVID-19 pandemic, the organizing committees of both symposia decided to host the two meetings as a fully-joint and virtual-only conference. Various time zones were considered when developing the schedule, as live interactions was an important focus. Scientific sessions were held from 3 a.m. to 10 p.m. US Central Daylight Time (CDT) to meet the international demand. More than 700 participants from 52 countries virtually attend both events which featured 74 talks in 16 sessions including: 10 plenary lectures, 16 keynote speakers and 48 selected talks. Additionally, nearly 300 posters were presented in nine poster sessions. The meeting also featured an Ambassador Program with 21 ambassadors from 10 countries. These ambassadors organized a half-day pre-symposium workshop and produced a review of the meeting for “New Phytologist”. The meeting also awarded a Lifetime Award to Dr. Wendy Silk (Prof. Emerita University of California, Davis). Committee Members: • Bob Sharp (Chair) – University of Missouri • Felix Fritschi (Chair, Int’l Program Committee) – University of Missouri • David Braun – University of Missouri • Vicki Bryan – University of Missouri • Rich Ferrieri – University of Missouri • Laura Greeley – University of Missouri (postdoctoral representative) • Ali Housh – University of Missouri (graduate student representative) • Allison Miller – Donald Danforth Plant Science Center and St Louis University • Mel Oliver – University of Missouri • Jonathan Stemmle – University of Missouri • Gus Thies – University of Missouri & Donald Danforth Plant Science Center (graduate student representative) • Chris Topp - Donald Danforth Plant Science Center

Root Biology↗

DOE OSTI2012

Electrochemical strain microscopy with blocking electrodes: The role of electromigration and diffusion

Electrochemical strains are a ubiquitous feature of solid state ionic devices ranging from ion batteries and fuel cells to electroresistive and memristive memories. We proposed a scanning probe microscopy (SPM) based approach, referred as electrochemical strain microscopy (ESM), for probing local ionic flows and electrochemical reactions in solids based on bias-strain coupling. In ESM, the sharp SPM tip concentrates the electric field in a small (10-50 nm) region of material, inducing interfacial electrochemical processes and ionic flows. Furthermore, we use the resultant electrochemical strains to determine it from dynamic surface displacement and provide information on local electrochemical functionality. We also analyze image formation mechanism in ESM for a special case of mixed electronic-ionic conductor with blocking tip electrode, and determine frequency dependence of response, role of diffusion and electromigration effects, and resolution and detection limits.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Electromagnetic Launcher with Massive Light-Plasma Initiator

The results of experiments with an initiator of lithium and graphite, whose mass was 10% of the mass of the projectile, are presented. Similar initiators produce plasma with a high speed of sound and provide the initial speed of the projectile of ∼0.5 km/s. The droplet-shaped damage on the insulating wall of the accelerator channel are described. The link between the appearance of these damages and the sharp deceleration of the plasma piston (PP) is noted. A hypothesis relating the occurrence of damages to the resonant deformation of the channel under the action of a moving high-pressure front is discussed. It is shown that the hypothesis about the resonant deformation of the channel qualitatively explains the known features of the accelerator operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1989

The formation of sharp edges in planetary rings by nearby satellites

Equations are derived which govern the shapes of the perturbed streamlines near the 'sharp edge' boundaries between regions of high and low planetary ring optical depth; these are maintained by the shepherd satellites, which transfer angular momentum to and from ring particles. The results obtained by these equations' solution with a simple numerical model, whose parameters resemble those of the Encke division, are found to faithfully reproduce the sharp edges bounding the division; they imply that the ring thickness in the unperturbed regions far from the edges is of the order of 10 m, and that the angle-averaged surface density varies on a much shorter radial length scale than that over which the satellite torque is applied. This feature's relationship to the local reversal of angular momentum viscous transport, in the most strongly perturbed regions, is demonstrated.

Borderies, Nicole↗

NASA NTRS1989

Analysis of suprathermal electron properties at the magnetic pile-up boundary of Comet P/Halley

Among the plasma discontinuities detected by the Giotto spacecraft around Comet P/Halley, the magnetic pile-up boundary, located at about 135,000 km from the nucleus, has a sharpness which was not foreseen by theoretical models. At this boundary, which marks the beginning of the region where the field lines draped around the nucleus have been piled up, the magnetic field jumps sharply. Electron measurements provided by the RPA experiment show that a clear plasma discontinuity coincides with this magnetic feature. Significant changes occur here in the suprathermal electron distribution function. A magneto-plasma sheet is clearly defined after the boundary. Inside this sheet, close correlations exist between the parameters describing the magnetic field and the electron population. The polytropic equation of state governing the suprathermal electrons in the sheet has been deduced from RPA measurements. Some implications of this law are discussed.

Mazelle, C.↗