34 research outputs found
High speed synchrotron X-ray imaging studies of the ultrasound shockwave and enhanced flow during metal solidification processes
The highly dynamic behaviour of ultrasonic bubble implosion in liquid metal, the multiphase liquid metal flow containing bubbles and particles, and the interaction between ultrasonic waves and semisolid phases during solidification of metal were studied in situ using the complementary ultrafast and high speed synchrotron X-ray imaging facilities housed respectively at the Advanced Photon Source, Argonne National Laboratory, US, and Diamond Light Source, UK. Real-time ultrafast X-ray imaging of 135,780 frames per second (fps) revealed that ultrasonic bubble implosion in a liquid Bi-8 wt. %Zn alloy can occur in a single wave period (30 kHz), and the effective region affected by the shockwave at implosion was 3.5 times the original bubble diameter. Furthermore, ultrasound bubbles in liquid metal move faster than the primary particles, and the velocity of bubbles is 70 ~ 100% higher than that of the primary particles present in the same locations close to the sonotrode. Ultrasound waves can very effectively create a strong swirling flow in a semisolid melt in less than one second. The energetic flow can detach solid particles from the liquid-solid interface and redistribute them back into the bulk liquid very effectively
Neutral-ionic phase transition : a thorough ab-initio study of TTF-CA
The prototype compound for the neutral-ionic phase transition, namely TTF-CA,
is theoretically investigated by first-principles density functional theory
calculations. The study is based on three neutron diffraction structures
collected at 40, 90 and 300 K (Le Cointe et al., Phys. Rev. B 51, 3374 (1995)).
By means of a topological analysis of the total charge densities, we provide a
very precise picture of intra and inter-chain interactions. Moreover, our
calculations reveal that the thermal lattice contraction reduces the indirect
band gap of this organic semi-conductor in the neutral phase, and nearly closes
it in the vicinity of the transition temperature. A possible mechanism of the
neutral-ionic phase transition is discussed. The charge transfer from TTF to CA
is also derived by using three different technics.Comment: 11 pages, 9 figures, 7 table
Helicity of the W Boson in Lepton+Jets ttbar Events
We examine properties of ttbar candidates events in lepton+jets final states
to establish the helicities of the W bosons in t->W+b decays. Our analysis is
based on a direct calculation of a probability that each event corresponds to a
ttbar final state, as a function of the helicity of the W boson. We use the 125
events/pb sample of data collected by the DO experiment during Run I of the
Fermilab Tevatron collider at sqrt{s}=1.8 TeV, and obtain a longitudinal
helicity fraction of F_0=0.56+/-0.31, which is consistent with the prediction
of F_0=0.70 from the standard model
Hard Single Diffraction in pbarp Collisions at root-s = 630 and 1800 GeV
Using the D0 detector, we have studied events produced in proton-antiproton
collisions that contain large forward regions with very little energy
deposition (``rapidity gaps'') and concurrent jet production at center-of-mass
energies of root-s = 630 and 1800 Gev. The fractions of forward and central jet
events associated with such rapidity gaps are measured and compared to
predictions from Monte Carlo models. For hard diffractive candidate events, we
use the calorimeter to extract the fractional momentum loss of the scattered
protons.Comment: 11 pages 4 figures. submitted to PR
Empirical and physics-based calculations of physical–chemical properties.
Predictive methods for physical–chemical properties are commonly used during the early stage of drug discovery, notably when identifying promising lead structures for development. This article begins with a historical overview of these methods, and background information about the role of physical–chemical properties in medicinal chemistry. Then, after a brief analysis of methodological approaches, we provide a comprehensive review of state-of-the-art approaches and their applications in the modeling of the most important and challenging properties