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At least 991 records · Page 55

On the origin of internal obstacles to dislocation glide in single-phase NiFe random alloys

Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these materials is that there is no clear distinction between solute and solvent species of atoms, which is the conventional approach to considering dislocation motion in alloys. To understand this regime, we have recently reported on the glide of a screw dislocation glide in a simple equiatomic NiFe alloy and reported the two-mode character. At low applied stress, the dislocation motion is similar to a glide through a field of obstacles. In this work, we report the results of a detailed study on the nature of these internal obstacles. We demonstrate that these are not conventional localized “obstacles” but is the result of significantly different energies of instantaneous dislocation configurations over the alloy bulk. The strong pinning positions are associated with composition changes in the partial dislocation cores, while observing no significant composition changes along the stacking faults. Local energies can vary significantly, as demonstrated using simulations of short-periodicity dislocation lines. Therefore, the critical stress to move a dislocation under such conditions is not a constant Peierls stress but represents a wide spectrum of barriers between different non-straight valleys that the dislocation line accommodates in the bulk at particular stress/strain conditions.

36 MATERIALS SCIENCE↗

Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals

We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed of floppier molecules, NAI-DMAC, a thermally activated delayed fluorescence compound. We compute fundamental electronic gaps at the density functional theory (DFT) level of theory, with the Perdew–Burke–Erzenhof (PBE) and strongly constrained and approximately normed (SCAN) functionals, by coupling first-principles molecular dynamics with a nuclear quantum thermostat. We find a sizable zero-point renormalization (ZPR) of the band gaps, which is much larger in the case of diamondoids (0.6 eV) than for NAI-DMAC (0.22 eV). We show that the frozen phonon (FP) approximation, which neglects intermolecular anharmonic effects, leads to a large error (~50%) in the calculation of the band gap ZPR. Instead, when using a stochastic method, we obtain results in good agreement with those of our quantum simulations for the diamondoid crystal. However, the agreement is worse for NAI-DMAC where intramolecular anharmonicities contribute to the ZPR. Our results highlight the importance of accurately including nuclear and anharmonic quantum effects to predict the electronic properties of molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-step colloidal gelation revealed by time-resolved x-ray photon correlation spectroscopy

The gelation of PEGylated gold nanoparticles dispersed in a glycerol–water mixture is probed in situ by x-ray photon correlation spectroscopy. Following the evolution of structure and dynamics over 10 4 s, a three-step gelation process is found. First, a simultaneous increase of the Ornstein–Zernike length ξ and slowdown of dynamics is characterized by an anomalous q-dependence of the relaxation times of τ ∝q -6 and strongly stretched intermediate scattering functions. After the structure of the gel network has been established, evidenced by a constant ξ, the dynamics show aging during the second gelation step accompanied by a change toward ballistic dynamics with τ ∝ q -1 and compressed correlation functions. In the third step, aging continues after the arrest of particle motion. Our observations further suggest that gelation is characterized by stress release as evidenced by anisotropic dynamics once gelation sets in.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Most human body proteins' activity and functionality are related to configurational changes of entire subdomains within the protein crystal structure. The crystal structures build the basis for any calculation that describes the structure or dynamics of a protein, most of the time with strong geometrical restrictions. However, these restrictions from the crystal structure are not present in the solution. The structure of the proteins in the solution may differ from the crystal due to rearrangements of loops or subdomains on the pico to nanosecond time scale (i.e., the internal protein dynamics time regime). This study describes how slow motions on timescales of several tens of nanoseconds can be accessed using neutron scattering. In particular, the dynamical characterization of two major human proteins, an intrinsically disordered protein that lacks a well-defined secondary structure and a classical antibody protein, is addressed by neutron spin echo spectroscopy (NSE) combined with a wide range of laboratory characterization methods. Further insights into protein domain dynamics were achieved using mathematical modeling to describe the experimental neutron data and determine the crossover between combined diffusive and internal protein motions. The extraction of the internal dynamic contribution to the intermediate scattering function obtained from NSE, including the timescale of the various movements, allows further vision into the mechanical properties of single proteins and the softness of proteins in their nearly natural environment in the crowded protein solution.

59 BASIC BIOLOGICAL SCIENCES↗

Zero-gravity cloud physics.

The first results of an ongoing preliminary-concept and detailed-feasibility study of a zero-gravity earth-orbital cloud physics research facility are reviewed. Current planning and thinking are being shaped by two major conclusions of this study: (1) there is a strong requirement for and it is feasible to achieve important and significant research in a zero-gravity cloud physics facility; and (2) some very important experiments can be accomplished with 'off-the-shelf' type hardware by astronauts who have no cloud-physics background; the most complicated experiments may require sophisticated observation and motion subsystems and the astronaut may need graduate level cloud physics training; there is a large number of experiments whose complexity varies between these two extremes.

Hollinden, A. B.↗

Estimation of longitudinal aircraft characteristics using parameter identification techniques

This study compares the results from different parameter identification methods used to determine longitudinal aircraft characteristics from flight data. In general, these comparisons have found that the estimated short-period dynamics (natural frequency, damping, transfer functions) are only weakly affected by the type of identification method, however, the estimated aerodynamic coefficients may be strongly affected by the type of identification method. The estimated values for aerodynamic coefficients were found to depend upon the type of math model and type of test data used with each of the identification methods. The use of fairly complete math models and the use of long data lengths, combining both steady and nonsteady motion, are shown to provide aerodynamic coefficient values that compare favorably with the results from other testing methods such as steady-state flight and full-scale wind-tunnel experiments.

Wingrove, R. C.↗

The influence of gyroscopic forces on the dynamic behavior of rotating blades

The question of divergent oscillatory stability of an axial turbomachine blade when the bladed rotor system is subjected to a forced precessional motion is studied by using two simplified models of the blade. The simplest (lumped) model is a point mass restrained by three orthogonal linear springs attached to the rotor. An improved distributed parameter model represents the blade by a uniform cantilever beam with bending in one plane. In both instances instability is shown to be strongly dependent upon the ratio of blade root radius to blade length and the magnitude of the rotor spin relative to the nonrotating blade natural frequency for realistic values of precession rate. Results are presented on augmented Campbell diagrams. Implications for design and operation are drawn as are the characteristics of needed future studies.

Sisto, F.↗

Turbulent flame propagation in partially premixed flames

Turbulent premixed flame propagation is essential in many practical devices. In the past, fundamental and modeling studies of propagating flames have generally focused on turbulent flame propagation in mixtures of homogeneous composition, i.e. a mixture where the fuel-oxidizer mass ratio, or equivalence ratio, is uniform. This situation corresponds to the ideal case of perfect premixing between fuel and oxidizer. In practical situations, however, deviations from this ideal case occur frequently. In stratified reciprocating engines, fuel injection and large-scale flow motions are fine-tuned to create a mean gradient of equivalence ratio in the combustion chamber which provides additional control on combustion performance. In aircraft engines, combustion occurs with fuel and secondary air injected at various locations resulting in a nonuniform equivalence ratio. In both examples, mean values of the equivalence ratio can exhibit strong spatial and temporal variations. These variations in mixture composition are particularly significant in engines that use direct fuel injection into the combustion chamber. In this case, the liquid fuel does not always completely vaporize and mix before combustion occurs, resulting in persistent rich and lean pockets into which the turbulent flame propagates. From a practical point of view, there are several basic and important issues regarding partially premixed combustion that need to be resolved. Two such issues are how reactant composition inhomogeneities affect the laminar and turbulent flame speeds, and how the burnt gas temperature varies as a function of these inhomogeneities. Knowledge of the flame speed is critical in optimizing combustion performance, and the minimization of pollutant emissions relies heavily on the temperature in the burnt gases. Another application of partially premixed combustion is found in the field of active control of turbulent combustion. One possible technique of active control consists of pulsating the fuel flow rate and thereby modulating the equivalence ratio (Bloxsidge et al. 1987). Models of partially premixed combustion would be extremely useful in addressing all these questions related to practical systems. Unfortunately, the lack of a fundamental understanding regarding partially premixed combustion has resulted in an absence of models which accurately capture the complex nature of these flames. Previous work on partially premixed combustion has focused primarily on laminar triple flames. Triple flames correspond to an extreme case where fuel and oxidizer are initially totally separated (Veynante et al. 1994 and Ruetsch et al. 1995). These flames have a nontrivial propagation speed and are believed to be a key element in the stabilization process of jet diffusion flames. Different theories have also been proposed in the literature to describe a turbulent flame propagating in a mixture with variable equivalence ratio (Muller et al. 1994), but few validations are available. The objective of the present study is to provide basic information on the effects of partial premixing in turbulent combustion. In the following, we use direct numerical simulations to study laminar and turbulent flame propagation with variable equivalence ratio.

Poinsot, T.↗

COLD MAGICS - Continuous Local Deformation Monitoring of an Arctic Geodetic Fundamental Station

We describe the experience gained in a project to continuously monitor the local tie at the Geodetic Observatory Ny-Alesund. A PC-controlled robotic total station was used to monitor survey prisms that were attached to survey pillars of the local network and the monuments used for geodetic VLBI and GNSS measurements. The monitoring lasted for seven days and had a temporal resolution of six minutes. The raw angle and distance measurements show clear sinusoidal signatures with a daily period, most strongly for a four-day period with 24 hours of sunshine. The derived topocentric coordinates of the survey prisms attached to the GNSS monument and the VLBI radio telescope act as approximation for the local tie. We detect clear signatures at the mm-level. With the current approach we cannot distinguish between real motion of the prisms and potential thermal influences on the instrument used for the observations. However, the project shows that continuous local tie monitoring is feasible today and in the future can and should be used for all geodetic co-location stations.

Haas, Ruediger↗

"Traffic smoothing using explicit local controllers"

The dissipation of stop-and-go waves attracted recent attention as a traffic management problem, which can be efficiently addressed by automated driving. As part of the 100 automated vehicles experiment named MegaVanderTest, feedback controls were used to induce strong dissipation via velocity smoothing. More precisely, a single vehicle driving differently in one of the four lanes of I-24 in the Nashville area was able to regularize the velocity profile by reducing oscillations in time and velocity differences among vehicles. Quantitative measures of this effect were possible due to the innovative I-24 MOTION system capable of monitoring the traffic conditions for all vehicles on the roadway. This paper presents the control design, the technological aspects involved in its deployment, and, finally, the results achieved by the experiment.

Hayat, Amaury↗

Leveraging Multi-Primary PS-InSAR Configurations for the Robust Estimation of Coastal Subsidence

InSAR is a key technique used to constrain contributions of diverse processes to coastal subsidence, also known as vertical land motion (VLM). However, coastal environments can pose major challenges for InSAR due to natural disturbances that degrade interferogram quality. We describe a new multi-primary pairing strategy for persistent scatterer InSAR (PS-InSAR) to estimate subsidence in challenging coastal environments. Our method retains only consistent PS candidates across multiprimary substacks and solves for redundant velocity observations using SVD-based inversion, similar to the conventional small baseline subset (SBAS) method. Through simulations and a case study comparing with single-primary PS-InSAR and conventional SBAS techniques, we show that our pairing strategy reduces temporal and spatial uncertainty in subsidence estimates in the presence of strong but temporary decorrelation loss, even with increased distance from the reference point. Moreover, our method visibly dampens time-series variation and decreases standard error in our time series fit by nearly 2x in our case study. Thus, we find that implementing a multi-primary PS-InSAR configuration is a simple method of increasing the robustness of VLM estimates in challenging coastal environments.

Persistent scatterer InSAR↗

X-ray induced Coulomb explosion imaging of transient excited-state structural rearrangements in CS2

Abstract Structural imaging of transient excited-state species is a key goal of molecular physics, promising to unveil rich information about the dynamics underpinning photochemical transformations. However, separating the electronic and nuclear contributions to the spectroscopic observables is challenging, and typically requires the application of high-level theory. Here, we employ site-selective ionisation via ultrashort soft X-ray pulses and time-resolved Coulomb explosion imaging to interrogate structural dynamics of the ultraviolet photochemistry of carbon disulfide. This prototypical system exhibits the complex motifs of polyatomic photochemistry, including strong non-adiabatic couplings, vibrational mode couplings, and intersystem crossing. Immediately following photoexcitation, we observe Coulomb explosion signatures of highly bent and stretched excited-state geometries involved in the photodissociation. Aided by a model to interpret such changes, we build a comprehensive picture of the photoinduced nuclear dynamics that follows initial bending and stretching motions, as the reaction proceeds towards photodissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Studying excited-state-specific perturbation theory on the Thiel set

Here, we explore the performance of a recently introduced N 5 -scaling excited-state-specific second order perturbation theory (ESMP2) on the singlet excitations of the Thiel benchmarking set. We find that, without regularization, ESMP2 is quite sensitive to π system size, performing well in molecules with small π systems but poorly in those with larger π systems. With regularization, ESMP2 is far less sensitive to π system size and shows a higher overall accuracy on the Thiel set than CC2, equation of motion-coupled cluster with singles and doubles, CC3, and a wide variety of time-dependent density functional approaches. Unsurprisingly, even regularized ESMP2 is less accurate than multi-reference perturbation theory on this test set, which can, in part, be explained by the set’s inclusion of some doubly excited states but none of the strong charge transfer states that often pose challenges for state-averaging. Beyond energetics, we find that the ESMP2 doubles norm offers a relatively low-cost way to test for doubly excited character without the need to define an active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical solution of the Navier-Stokes equations for a family of three-dimensional corner geometries

Three-dimensional corners occur in many aerodynamic engineering situations. Supersonic flow about such geometries is characterized by strong inviscid-viscid interactions which are analyzed adequately only through the solution of the Navier-Stokes equations. In this paper numerical solution for the laminar compressible Navier-Stokes equations are presented for a family of three-dimensional corners consisting of wedge-plate and wedge-cylinder intersecting boundaries. The equations of motion are transformed to a uniform rectangular computational domain. The computational technique is the MacCormack time-split algorithm vectorized and programmed to run on the CDD CYBER 203 computer. The metric data for the transformation is obtained from the 'two-boundary technique.'

Smith, R. E.↗

The striated dust tail of Comet West 1976 VI as a particle fragmentation phenomenon

The motions of 16 striae in the dust tail of Comet West are studied. It is found that all 16 striae have originated from particle ejections, and that the particles responsible for the formation of a discrete striae must be emitted simultaneously, be subjected to the same repulsive acceleration in the tail, and break up simultaneously. A strong correlation is found between the ejection times and the times of known explosive events. The repulsive accelerations of particle fragments in the striae vary from 0.6 to 2.7 times the solar attraction, indicating submicron grains of strongly absorbing materials. The repulsive acceleration of parent particles range from 0.55 to 1.10, which is only slightly smaller than those of their fragments and suggests highly nonspherical shapes of parents. The mass of dust in an average striae is estimated to be one-billion grams. Rotational bursting is discussed as a possible fragmentation mechanism. The absence of measurable effects of the Lorentz force indicate an upper limit of a few volts for the electric charge of the fragments.

Sekanina, Z.↗

On the structure of an underexpanded rectangular jet

An underexpanded jet of air issuing from a converging rectangular nozzle of moderate aspect ratio was investigated. Schileren pictures of the flow field along with hot-wire measurements in the jet were obtained at different pressure ratios. At the pressure ratio corresponding to the maximum screeching sound, Schlieren photographs show a very strong organized cylindrical wave pattern on either side of the jet, with their respective sources being located at the end of the third shock cell. Associated with this wave pattern is a large increase in the angle of spread of the jet. It is shown that the self excitation helps to induce large-scale vortical motions in the jet both in the plane containing the small dimension of the nozzle and in the plane containing the long dimension of the nozzle. However, the locations of these structures are different in the two planes. Nevertheless, the characteristic Strouhal number corresponding to these large-scale structures in both planes is the same and equal to 0.12. The influence of the self excitation on the mean velocities and rms intensities was also investigated. For the full range of pressure ratios studied, similarity was found in the mean velocity and rms intensity profiles in the two central planes beyond 80 widths downstream of the nozzle exit. However, the shapes of the similarity profiles are different in the two planes.

Krothapalli, A.↗

Structural Differences Between Insoluble Organic Matter in Matrix and Chondrules: Potential Insights into Pre-Parent Body Thermal Alteration

Carbon is a major molecular constituent of primitive chondrites of low petrologic grade. A majority of the carbon (>70%) is in the insoluble organic matter (IOM) fraction that cannot be extracted from the meteorite sample using polar or nonpolar solvents. The IOM is comprised of a kerogen-like macromolecular carbon (MMC) structure that consists of aromatic rings connected by highly branching aliphatic chains. Raman spectroscopy is highly sensitive to IOM due to a strong resonance enhancement that occurs for all visible excitation wavelengths, making Raman a powerful in-situ probe of IOM. The Raman spectrum of IOM consists of two primary bands, the G band originates from all carbon-carbon bonds in the MMC structure and the D band that originates from carbon 6-member ring breathing motions. The peak position and width of the G and D bands probe the structure of the IOM. Using Raman spectroscopy, the IOM structure has been shown to correlate with the thermal alteration history of the meteorite, allowing for petrologic grade classification to the tenths place in the 3.0-3.9 range. Here, we have collected Raman images of GRA 06100,41 (CR2) for the examination of the IOM spatial distribution and observe significant differences between the IOM in the matrix and chondrules.

R S Jakubek↗

Cluster Observations for Combined X-Ray and Sunyaev-Zel'dovich Estimates of Peculiar Velocities and Distances

Measurements of the peculiar velocities of galaxy clusters with respect to the Hubble flow allow the determination of the gravitational field from all matter in the universe, not just the visible component. The Sunyaev-Zel'dovich (SZ) effect (the inverse-Compton scattering of cosmic microwave background photons by the hot gas in clusters of galaxies) allows these velocities to be measured without the use of empirical distance indicators. Additionally, because the magnitude of the SZ effect is independent of redshift, the technique can be used to measure velocities out to the epoch of cluster formation. The SZ technique requires a determination of the temperature of the hot cluster gas from X-ray observations, and measurements of the SZ effect at millimeter wavelengths to separate the contribution from the thermal motions within the gas from that of the cluster peculiax velocity. We have constructed a bolometric receiver, the Sunyaev-Zel'dovich Infrared Experiment, specifically to make measurements of the SZ effect at millimeter wavelengths in order to apply the SZ technique to peculiar velocity measurements. This receiver has already been used to set limits to the peculiar velocities of two galaxy clusters at z approx. 0.2. As a test of the SZ technique, the double cluster pair Abell 222 and 223 was selected for observation. Measurements of the redshifts of the two components suggest that, if the clusters are gravitationally bound, they should exhibit a relative velocity of 10OO km/ s, well above the expected precision of 200 km/ s (set by astrophysical confusion) that is expected from the SZ method. The temperature can be measured from ASCA data which we obtained for this cluster pair. However, in order to ensure that the temperature estimate from the ASCA data was not dominated by cooling flows within the cluster, we requested ROSAT HRI observations of this cluster pair. Analysis of the X-ray properties of the cluster pair is continuing by combining the ROSAT observations funded under this proposal, archival PSPC data and our own PI ASCA data. The imaging data shows that neither cluster has a strong cooling flow, although A223 is the more compact of the two components. A223 also has a sub-cluster projected 1 Mpc to the North. The observed properties of this cluster pair are strikingly similar to those of the well-studied pair of A399 and A401 which are widely believed to be interacting and are in the initial stages of merging. This strengthens our selection of this cluster pair as a test for cluster peculiar motions. Combining these X-ray observations with SUZIE measurements of the SZ effect will provide important constraints on cluster merger models. This part of the program has been heavily delayed by bad weather at Mauna Kea, however SZ observations were obtained in November 1997 as part of a separately funded effort. These data are currently being analyzed.

Lange, A. E.↗