Aromaticity on the fly: cyclic transition state stabilization at finite temperature.

We study the transition state of pericyclic reactions at elevated temperature with unbiased ab initio molecular dynamics. We find that the transition state of the intramolecular rearrangements for barbaralane and bullvalene remains aromatic at high temperature despite the significant thermal atomic motions. Structural, magnetic, and electronic properties of the dynamical transition state show the concertedness and aromatic character. Free-energy calculations also support the validity of the transition state theory for the present rearrangement reactions. The calculations demonstrate that cyclic delocalization represents a strong force to synchronize the thermal atomic motions even at high temperatures.

Analysis of CFRP strap-strengthened reinforced concrete beams using the modified compression field theory (MCFT)

External, prestressed carbon fiber reinforced polymer (CFRP) straps can be used to enhance the shear strength of existing reinforced concrete beams. In order to effectively design a strengthening system, a rational predictive theory is required. The current work investigates the ability of the modified compression field theory (MCFT) to predict the behavior of rectangular strap strengthened beams where the discrete CFRP strap forces are approximated as a uniform vertical stress. An unstrengthened control beam and two strengthened beams were tested to verify the predictions. The experimental results suggest that the MCFT could predict the general response of a strengthened beam with a uniform strap spacing < 0.9d. However, whereas the strengthened beams failed in shear, the MCFT predicted flexural failures. It is proposed that a different compression softening model or the inclusion of a crack width limit is required to reflect the onset of shear failures in the strengthened beams.

Evolution of localized blobs of swirling or buoyant fluid with and without an ambient magnetic field.

We investigate the evolution of localized blobs of swirling or buoyant fluid in an infinite, inviscid, electrically conducting fluid. We consider the three cases of a strong imposed magnetic field, a weak imposed magnetic field, and no magnetic field. For a swirling blob in the absence of a magnetic field, we find, in line with others, that the blob bursts radially outward under the action of the centrifugal force, forming a thin annular vortex sheet. A simple model of this process predicts that the vortex sheet thins exponentially fast and that it moves radially outward with constant velocity. These predictions are verified by high-resolution numerical simulations. When an intense magnetic field is applied, this phenomenon is suppressed, with the energy and angular momentum of the blob now diffusing axially along the magnetic field lines, converting the blob into a columnar structure. For modest or weak magnetic fields, there are elements of both types of behavior, with the radial bursting dominating over axial diffusion for weak fields. However, even when the magnetic field is very weak, the flow structure is quite distinct to that of the nonmagnetic case. In particular, a small but finite magnetic field places a lower bound on the thickness of the annular vortex sheet and produces an annulus of counter-rotating fluid that surrounds the vortex core. The behavior of the buoyant blob is similar. In the absence of a magnetic field, it rapidly develops the mushroomlike shape of a thermal, with a thin vortex sheet at the top and sides of the mushroom. Again, a simple model of this process predicts that the vortex sheet at the top of the thermal thins exponentially fast and rises with constant velocity. These predictions are consistent with earlier numerical simulations. Curiously, however, it is shown that the net vertical momentum associated with the blob increases linearly in time, despite the fact that the vertical velocity at the front of the thermal is constant. As with the swirling blob, an imposed magnetic field inhibits the formation of a vortex sheet. A strong magnetic field completely suppresses the phenomenon, replacing it with an axial diffusion of momentum, while a weak magnetic field allows the sheet to form, but places a lower bound on its thickness. The magnetic field does not, however, change the net vertical momentum of the blob, which always increases linearly with time.

Does the orbital degeneracy play any role in the high thermopower of lamellar cobaltites?

This article investigates the role of the CoO6 octahedron distortion on the electronic properties and more particularly on the high value of the Seebeck coefficient in the BiCaCoO lamellar cobaltites. Our measurements provide clues indicating that the t2g orbital degeneracy lifting has to be considered to account for the observed high temperature limit of the thermopower. They also provide experimental arguments for locating the a1g and eg′ orbitals levels on the energy scale, through the compression of the octahedron. These results are in agreement with recent ab initio calculation including the electronic correlations and concluding for the inversion of these levels as compared to the expectation from the crystal field theory. © 2007 American Institute of Physics.

High resolution direct measurement of temperature distribution in silicon nanophotonics devices.

Following the miniaturization of photonic devices and the increase in data rates, the issues of self heating and heat removal in active nanophotonic devices should be considered and studied in more details. In this paper we use the approach of Scanning Thermal Microscopy (SThM) to obtain an image of the temperature field of a silicon micro ring resonator with sub-micron spatial resolution. The temperature rise in the device is a result of self heating which is caused by free carrier absorption in the doped silicon. The temperature is measured locally and directly using a temperature sensitive AFM probe. We show that this local temperature measurement is feasible in the photonic device despite the perturbation that is introduced by the probe. Using the above method we observed a significant self heating of about 10 degrees within the device.

Distribution of critical current density in large YBa2Cu3O7-δ grains fabricated using seeded peritectic solidification

High quality large grain high Tc superconducting ceramics offer enormous potential as 'permanent' magnets and in magnetic screening applications at 77K. This requires sample dimensions -cm with uniform high critical current densities of the order 105 A/cm2 in applied magnetic fields of IT. We report a study of the magnetic characterisation of a typical large YBa2Cu3O7-δ grain, prepared by seeded peritectic solidification, and correlate the magnetically determined critical current density, Jc, with microstuctural features from different regions of the bulk sample. From this data we extract the temperature, field and positional dependence of the critical current density of the samples and the irreversibility line. We find that whilst the bulk sample exhibits a good Jc of order 104 A/cm2 (77K, 1T), the local Jc is strongly correlated with the sample microstructure towards the edge of the sample and more severely at the centre of the sample by the presence of SmBa2Cu3O7-δ seed crystal. © 1997 IEEE.

Thermal imaging study of scalar transport in shallow wakes

The thermal imaging technique relies on the usage of infrared signal to detect the temperature field. Using temperature as a flow tracer, thermography is used to investigate the scalar transport in the shallow-water wake generated by an emergent circular cylinder. Thermal imaging is demonstrated to be a good quantitative flow visualization technique for studying turbulent mixing phenomena in shallow waters. A key advantage of the thermal imaging method over other scalar measurement techniques, such as the Laser Induced Fluorescence (LIF) and Planar Concentration Analysis (PCA) methods, is that it involves a very simple experimental setup. The dispersion characteristics captured with this technique are found to be similar to past studies with traditional measurement techniques. © 2012 Publishing House for Journal of Hydrodynamics.

Wetness loss prediction for a low pressure steam turbine using computational fluid dynamics

Two-phase computational fluid dynamics modelling is used to investigate the magnitude of different contributions to the wet steam losses in a three-stage model low pressure steam turbine. The thermodynamic losses (due to irreversible heat transfer across a finite temperature difference) and the kinematic relaxation losses (due to the frictional drag of the drops) are evaluated directly from the computational fluid dynamics simulation using a concept based on entropy production rates. The braking losses (due to the impact of large drops on the rotor) are investigated by a separate numerical prediction. The simulations show that in the present case, the dominant effect is the thermodynamic loss that accounts for over 90% of the wetness losses and that both the thermodynamic and the kinematic relaxation losses depend on the droplet diameter. The numerical results are brought into context with the well-known Baumann correlation, and a comparison with available measurement data in the literature is given. The ability of the numerical approach to predict the main wetness losses is confirmed, which permits the use of computational fluid dynamics for further studies on wetness loss correlations. © IMechE 2013 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.