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DOE OSTI2020

Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration

Correlated anion and cation motion can greatly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations, we calculate conductivity and the degree of uncorrelated ion motion in salt-doped homopolymers and block copolymers as a function of concentration and interaction strengths. Calculating conductivity from ion mobility under an applied electric field increases accuracy versus the typical use of fluctuation dissipation relationships in equilibrium simulations. In typical electrolytes, correlation in cation-anion motion is often expected to be reduced at low ion concentrations. Yet, for these polymer electrolytes with strong ion-polymer and ion-ion interactions, we find cation-anion motion is more correlated at lower concentrations when other variables are held constant. We show this phenomenon is related to the slower ion cluster relaxation rate at low concentrations rather than the static spatial state of ion aggregation or the fraction of free ions.

36 MATERIALS SCIENCE↗

NASA NTRS1998

Turbulent Compressible Convection with Rotation: Mean Flows and Differential Rotation - 2

The effects of rotation on turbulent, compressible convection within stellar envelopes are studied through three-dimensional numerical simulations conducted within a local f-plane model. This work seeks to understand the types of differential rotation that can be established in convective envelopes of stars like the Sun, for which recent helioseismic observations suggest an angular velocity profile with depth and latitude at variance with many theoretical predictions. This paper analyzes the mechanisms that are responsible for the mean (horizontally averaged) zonal and meridional flows that are produced by convection influenced by Coriolis forces. The compressible convection is considered for a range of Rayleigh, Taylor, and Prandtl (and thus Rossby) numbers encompassing both laminar and turbulent flow conditions under weak and strong rotational constraints. When the nonlinearities are moderate, the effects of rotation on the resulting laminar cellular convection leads to distinctive tilts of the cell boundaries away from the vertical. These yield correlations between vertical and horizontal motions that generate Reynolds stresses that can drive mean flows, interpretable as differential rotation and meridional circulations. Under more vigorous forcing, the resulting turbulent convection involves complicated and contorted fluid particle trajectories, with few clear correlations between vertical and horizontal motions, punctuated by an evolving and intricate downflow network that can extend over much of the depth of the layer. Within such networks are some coherent structures of vortical downflow that tend to align with the rotation axis. These yield a novel turbulent alignment mechanism, distinct from the laminar tilting of cellular boundaries, that can provide the principal correlated motions and thus Reynolds stresses and subsequently mean flows. The emergence of such coherent structures that can persist amidst more random motions is a characteristic of turbulence with symmetries broken by rotation and stratification. Such structure is here found to play a crucial role in defining the mean zonal and meridional flows that coexist with the convection. Though they are subject to strong inertial oscillations, the strength and type of the mean flows are determined by a combination of the laminar tilting and the turbulent alignment mechanisms. Varying the parameters produces a wide range of mean motions. Among these, some turbulent solutions exhibit a mean zonal velocity profile that is nearly constant with depth, much as deduced by helioseismology at midlatitudes within the Sun. The solutions exhibit a definite handedness, with the direction of the persistent mean flows often prescribing a spiral with depth near the boundaries, also in accord with helioseismic deductions. The mean helicity has a profile that is positive in the upper portion of the domain and negative in the lower portion, a property bearing on magnetic dynamo processes that may be realized within such rotating layers of turbulent convection.

Brummell, Nicholas H.↗

NASA NTRS1995

The Relative Contribution of Interaural Time and Magnitude Cues to Dynamic Sound Localization

This paper presents preliminary data from a study examining the relative contribution of interaural time differences (ITDs) and interaural level differences (ILDs) to the localization of virtual sound sources both with and without head motion. The listeners' task was to estimate the apparent direction and distance of virtual sources (broadband noise) presented over headphones. Stimuli were synthesized from minimum phase representations of nonindividualized directional transfer functions; binaural magnitude spectra were derived from the minimum phase estimates and ITDs were represented as a pure delay. During dynamic conditions, listeners were encouraged to move their heads; the position of the listener's head was tracked and the stimuli were synthesized in real time using a Convolvotron to simulate a stationary external sound source. ILDs and ITDs were either correctly or incorrectly correlated with head motion: (1) both ILDs and ITDs correctly correlated, (2) ILDs correct, ITD fixed at 0 deg azimuth and 0 deg elevation, (3) ITDs correct, ILDs fixed at 0 deg, 0 deg. Similar conditions were run for static conditions except that none of the cues changed with head motion. The data indicated that, compared to static conditions, head movements helped listeners to resolve confusions primarily when ILDs were correctly correlated, although a smaller effect was also seen for correct ITDs. Together with the results for static conditions, the data suggest that localization tends to be dominated by the cue that is most reliable or consistent, when reliability is defined by consistency over time as well as across frequency bands.

Wenzel, Elizabeth M.↗

NASA NTRS1983

Experimental study using Nearfield Acoustical Holography of sound transmission fuselage sidewall structures

This project involves the development of the Nearfield Acoustic Holography (NAH) technique (in particular its extension from single frequency to wideband noise measurement) and its application in a detailed study of the noise radiation characteristics of several samples of aircraft sidewall panels. With the extensive amount of information provided by the NAH technique, the properties of the sound field radiated by the panels may be correlated with their structure, mounting, and excitation (single frequency or wideband, spatially correlated or uncorrelated, structure-borne). The work accomplished at the beginning of this grant period included: (1) Calibration of the 256 microphone array and test of its accuracy. (2) extension of the facility to permit measurements on wideband noise sources. The extensions incuded the addition of high-speed data acquisition hardware and an array processor, and the development of new software. (3) Installation of motion picture graphics for correlating panel motion with structure, mounting, radiation, etc. (4) Development of new holographic data processing techniques.

Maynard, J. D.↗

NASA NTRS1981

Automatic cloud tracking applied to GOES and Meteosat observations

An improved automatic processing method for the tracking of cloud motions as revealed by satellite imagery is presented and applications of the method to GOES observations of Hurricane Eloise and Meteosat water vapor and infrared data are presented. The method is shown to involve steps of picture smoothing, target selection and the calculation of cloud motion vectors by the matching of a group at a given time with its best likeness at a later time, or by a cross-correlation computation. Cloud motion computations can be made in as many as four separate layers simultaneously. For data of 4 and 8 km resolution in the eye of Hurricane Eloise, the automatic system is found to provide results comparable in accuracy and coverage to those obtained by NASA analysts using the Atmospheric and Oceanographic Information Processing System, with results obtained by the pattern recognition and cross correlation computations differing by only fractions of a pixel. For Meteosat water vapor data from the tropics and midlatitudes, the automatic motion computations are found to be reliable only in areas where the water vapor fields contained small-scale structure, although excellent results are obtained using Meteosat IR data in the same regions. The automatic method thus appears to be competitive in accuracy and coverage with motion determination by human analysts.

Endlich, R. M.↗

NASA NTRS1994

Occultation Predictions Using CCD Strip-Scanning Astrometry

We are developing the method of CCD strip-scanning astrometry for the purpose of deriving reliable advance predictions for occultations involving small objects in the outer solar system. We are using a camera system based on a Ford/Loral 2Kx2K CCD with the Crossley telescope at Lick Observatory for this work. The columns of die CCD are aligned East-West, the telescope drive is stopped, and the CCD is clocked at the same rate that the stars drift across it. In this way we obtain arbitrary length strip images 20 arcmin wide with 0.58" pixels. Since planets move mainly in RA, it is possible to obtain images of the planet and star to be occulted on the same strip well before the occultation occurs. The strip-to-strip precision (i.e. reproducibility) of positions is limited by atmospheric image motion to about 0.1" rms per strip. However, for objects that are nearby in R.A., the image motion is highly correlated and their relative positions are good to 0.02" rms per strip. We will show that the effects of atmospheric image motion on a given strip can be removed if a sufficient number of strips of a given area have been obtained. Thus, it is possible to reach an rms precision of 0.02" per strip, corresponding to about 0.3 of Pluto or Triton's angular radius. The ultimate accuracy of a prediction based on strip-scanning astrometry is currently limited by the accuracy of the positions of the stars in the astrometric network used and by systematic errors most likely due to the optical system. We will show the results of . the prediction of some recent occultations as examples of the current capabilities and limitations of this technique.

Dunham, Edward W.↗

DOE OSTI2020

Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-in-Salt Electrolytes

"Water-in-salt" electrolytes open up exciting new avenues for expanding the electrochemical window of aqueous electrolytes. We investigated the solvation structure and dynamics of highly concentrated lithium bis(trifluoromethane)sulfonimide aqueous electrolyte using experimentally corroborated molecular dynamics simulations. The simulations revealed that the heterogeneous structure of the electrolyte comprises percolating networks of ion and water domains/aggregates. Interestingly, the ionic regions are composed of more TFSI - ions than Li + ions. The Li + -ion transport mechanism was further explored. Li + ions can hop along the coordinated TFSI- ions in the ionic aggregates. The calculated correlated transference number of the 20 m electrolyte is similar to 0.32, which is reasonably high for the high concentration due to a weak negative correlation between the motion of cations and anions within the heterogeneous microscopic domains. These molecular dynamics results connect the heterogeneous structure of the electrolyte to the correlated dynamics of the Li + ion and provide a new understanding of the Li + -ion transport mechanism in this novel electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Xylazine emesis, yohimbine and motion sickness susceptibility in the cat

The possible role of the alpha-2 adrenoceptors in xylazine-induced vomiting and in motion sickness was investigated. Cats were divided into two groups according to motion sickness susceptibility and were observed after s.c. injections of xylazine. The incidence of vomiting increased with the dose, and at each dose the high susceptibility group had a greater emetic incidence than the low susceptibility group. In another experiment with cats divided into two groups according to motion sickness susceptibility, s.c. administration of yohimbine effectively antagonized the xylazine-induced emesis in both susceptibility groups. The cats in the latter experiment were then challenged with a motion sickness stimulus after s.c. pretreatment with yohimbine. Yohimbine failed to prevent motion sickness but did occasion an unexplained variability in the incidence of vomiting. These findings suggest that the emetic effect of xylazine results from stimulation of alpha-2 adrenoceptors but that these receptors are not fundamental to feline motion sickness. The fact that susceptibilities to xylazine-induced emesis and to motion sickness are correlated suggests a point of interaction other than the area postrema, which is known to be essential for xylazine-induced vomiting but not for motion sickness in the cat.

Lucot, James B.↗

NASA NTRS1982

Neurochemical background and approaches in the understanding of motion sickness

The problems and nature of space motion sickness were defined. The neurochemical and neurophysiological bases of vestibular system function and of the expression of motion sickness wre reviewed. Emphasis was given to the elucidation of the neuropharmacological mechanisms underlying the effects of scopolamine and amphetamine on motion sickness. Characterization of the ascending reticular activating system and the limbic system provided clues to the etiology of the side effects of scopolamine. The interrelationship between central cholinergic pathways and the peripheral (autonomic) expression of motion sickness was described. A correlation between the stress of excessive motion and a variety of hormonal responses to that stress was also detailed. The cholinergic system is involved in the efferent modulation of the vestibular hair cells, as an afferent modulator of the vestibular nuclei, in the activation of cortical and limbic structures, in the expression of motion sickness symptoms and most likely underscores a number of the hormonal changes that occur in stressful motion environments. The role of lecithin in the regulation of the levels of neurotransmitters was characterized as a possible means by which cholinergic neurochemistry can be modulated.

Kohl, R. L.↗

NASA NTRS1977

Validation of a Flexible Aircraft Take-Off and Landing Analysis (FATOLA)

Modifications to improve the analytical simulation capabilities of a multi-degree-of-freedom flexible aircraft take-off and landing analysis (FATOLA) computer program are discussed. The FATOLA program was used to simulate the landing behavior of a stiff body X-24B reentry research vehicle and of a flexible body supersonic cruise YF-12A research airplane. The analytical results were compared with flight test data, and correlations of vehicle motions, attitudes, forces, and accelerations during the landing impact and rollout were good. For the YF-12A airplane, airframe flexibility was found to be important for nose gear loading. Based upon the correlation study presented, the versatility and validity of the FATOLA program for the study of landing dynamics of aircraft are confirmed.

Carden, H. D.↗

NASA NTRS1989

Motion sickness and gastric myoelectric activity as a function of speed of rotation of a circular vection drum

Motion sickness symptoms and electrogastrograms (EGGs) were obtained from 60 healthy subjects while they viewed an optokinetic drum rotated at one of four speeds: 15, 30, 60 or 90 deg/s. All subjects experienced vection, illusory self-motion. Motion sickness symptoms increased as drums speed increased up to 60 deg/s. Power, spectral intensity, of the EGG at the tachygastria frequencies (4-9 cpm) was calculated at each drum rotation speed. The correlation between the motion sickness symptoms and the power at 4-9 cpm was significant. Thus, drum rotation speed influenced the spectral power of the EGG at 4-9 cpm, tachygastria, and the intensity of motion sickness symptoms.

Hu, Senqi↗

NASA NTRS1981

Dynamics of superfluid helium in zero gravity

The Spacelab 2 superfluid helium experiment was designed to: (1) examine the behavior of capillary waves and measure their velocity and dampling; (2) study the sloshing motion of bulk superfluid helium in near-zero gravity in order to determine its effects on sensors and attitude control systems for far infrared telescopes; and (3) determine the temperature distributions in the liquid and their correlation with bulk motion. The experiment system includes a helium cryostat with a sensor head and a microcomputer to provide electrical excitation and gather and transmit resultant responses to the experiment teams on the ground. Astronaut intervention is possible.

Mason, P. V.↗

NASA NTRS1988

Muon motion in titanium hydride

Motional narrowing of the transverse-field muon spin rotation signal was observed in gamma-TiH(x) for x = 1.83, 1.97, and 1.99. An analysis of the data for TiH1.99 near room temperature indicates that the mechanism responsible for the motion of the muon out of the octahedral site is thermally activated diffusion with an attempt frequency comparable to the optical vibrations of the lattice. Monte Carlo calculations to simulate the effect of muon and proton motion upon the muon field-correlation time were used to interpret the motional narrowing in TiH1.97 near 500 K. The interpretation is dependent upon whether the Bloembergen, Purcell, and Pound (BPP) theory or an independent spin-pair relaxation model is used to obtain the vacancy jump rate from proton NMR T1 measurements. Use of BPP theory shows that the field-correction time can be obtained if the rate of motion of the muon with respect to the rate of the motion for the protons is decreased. An independent spin-pair relaxation model indicates that the field-correlation time can be obtained if the rate of motion for the nearest-neighbor protons is decreased.

Kempton, J. R.↗

DOE OSTI2020

Low-temperature paddlewheel effect in glassy solid electrolytes

Glasses are promising electrolytes for use in solid-state batteries. Nevertheless, due to their amorphous structure, the mechanisms that underlie their ionic conductivity remain poorly understood. Here, ab initio molecular dynamics is used to characterize migration processes in the prototype glass, 75Li2S–25P2S5. Lithium migration occurs via a mechanism that combines concerted motion of lithium ions with large, quasi-permanent reorientations of PS4 3- anions. This latter effect, known as the ‘paddlewheel’ mechanism, is typically observed in high temperature crystalline polymorphs. In contrast to the behavior of crystalline materials, in the glass paddlewheel dynamics contribute to Lithium-ion mobility at room temperature. Paddlewheel contributions are confirmed by characterizing spatial, temporal, vibrational, and energetic correlations with Lithium motion. Furthermore, the dynamics in the glass differ from those in the stable crystalline analogue, γ-Li3PS4, where anion reorientations are negligible and ion mobility is reduced. These data imply that glasses containing complex anions, and in which covalent network formation is minimized, may exhibit paddlewheel dynamics at low temperature. Consequently, these systems may be fertile ground in the search for new solid electrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Pump and ionizing-probe dynamics in a simultaneous treatment of electronic and nuclear motion in LiH

The dissociative single ionization of the LiH molecule using a two-color UV-UV pump-probe scheme is simulated in ab initio calculations demonstrating how the dynamics initiated on intermediate Rydberg states of diatomic molecules can be imaged by such experiments. The theoretical treatment combines nuclear motion with highly correlated descriptions of electronic continua and bound electronic states. Nuclear dynamics on Rydberg states are only weakly reflected by changes in photoelectron energies ejected by time-delayed ionizing pulses if the Rydberg potential curves parallel those of the ion states being produced. However, coincidence measurements guided by knowledge of the photoionization amplitudes as a function of internuclear distance can still reveal intermediate-state dynamics in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Quantitative comparison between sub-millisecond time resolution single-molecule FRET measurements and 10-second molecular simulations of a biosensor protein

Molecular Dynamics (MD) simulations seek to provide atomic-level insights into conformationally dynamic biological systems at experimentally relevant time resolutions, such as those afforded by single-molecule fluorescence measurements. However, limitations in the time scales of MD simulations and the time resolution of single-molecule measurements have challenged efforts to obtain overlapping temporal regimes required for close quantitative comparisons. Achieving such overlap has the potential to provide novel theories, hypotheses, and interpretations that can inform idealized experimental designs that maximize the detection of the desired reaction coordinate. Here, we report MD simulations at time scales overlapping with in vitro single-molecule Förster (fluorescence) resonance energy transfer (smFRET) measurements of the amino acid binding protein LIV-BP SS at sub-millisecond resolution. Computationally efficient all-atom structure-based simulations, calibrated against explicit solvent simulations, were employed for sampling multiple cycles of LIV-BP SS clamshell-like conformational changes on the time scale of seconds, examining the relationship between these events and those observed by smFRET. The MD simulations agree with the smFRET measurements and provide valuable information on local dynamics of fluorophores at their sites of attachment on LIV-BP SS and the correlations between fluorophore motions and large-scale conformational changes between LIV-BP SS domains. We further utilize the MD simulations to inform the interpretation of smFRET data, including Förster radius (R 0 ) and fluorophore orientation factor (κ 2 ) determinations. The approach we describe can be readily extended to distinct biochemical systems, allowing for the interpretation of any FRET system conjugated to protein or ribonucleoprotein complexes, including those with more conformational processes, as well as those implementing multi-color smFRET.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1971

Comments on an association in Vela

Evidence for an association near the Vela pulsar rests on the H-R diagram. Definite bunching occurs around the mean line. However this evidence is not supported by correlation of proper motions in the region. If the Vela pulsar is a member of this association, a rather large mass is implied, about 10 solar masses.

Straka, W. C.↗

NASA NTRS1971

The pointing errors of geosynchronous satellites

A study of the correlation between cloud motion and wind field was initiated. Cloud heights and displacements were being obtained from a ceilometer and movie pictures, while winds were measured from pilot balloon observations on a near-simultaneous basis. Cloud motion vectors were obtained from time-lapse cloud pictures, using the WINDCO program, for 27, 28 July, 1969, in the Atlantic. The relationship between observed features of cloud clusters and the ambient wind field derived from cloud trajectories on a wide range of space and time scales is discussed.

Sikdar, D. N.↗