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.

Modification of the trapped field in bulk high-temperature superconductors as a result of the drilling of a pattern of artificial columnar holes

The trapped magnetic field is examined in bulk high-temperature superconductors that are artificially drilled along their c-axis. The influence of the hole pattern on the magnetization is studied and compared by means of numerical models and Hall probe mapping techniques. To this aim, we consider two bulk YBCO samples with a rectangular cross-section that are drilled each by six holes arranged either on a rectangular lattice (sample I) or on a centered rectangular lattice (sample II). For the numerical analysis, three different models are considered for calculating the trapped flux: (i), a two-dimensional (2D) Bean model neglecting demagnetizing effects and flux creep, (ii), a 2D finite-element model neglecting demagnetizing effects but incorporating magnetic relaxation in the form of an E-J power law, and, (iii), a 3D finite element analysis that takes into account both the finite height of the sample and flux creep effects. For the experimental analysis, the trapped magnetic flux density is measured above the sample surface by Hall probe mapping performed before and after the drilling process. The maximum trapped flux density in the drilled samples is found to be smaller than that in the plain samples. The smallest magnetization drop is found for sample II, with the centered rectangular lattice. This result is confirmed by the numerical models. In each sample, the relative drops that are calculated independently with the three different models are in good agreement. As observed experimentally, the magnetization drop calculated in the sample II is the smallest one and its relative value is comparable to the measured one. By contrast, the measured magnetization drop in sample (1) is much larger than that predicted by the simulations, most likely because of a change of the microstructure during the drilling process.

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.

Theoretical simulation studies of pulsed field magnetisation of (RE)BCO bulk superconductors

The magnetisation of bulk high temperature superconductors (HTS), such as RE-Ba-Cu-O [(RE)BCO, where RE is a rare earth element or Y], by a practical technique is essential for their application in high field, permanent magnet-like devices. Research to-date into the pulsed field magnetisation (PFM) of these materials, however, has been limited generally to experimental techniques, with relatively little progress in the development of theoretical models. This is because not only is a multi-physics approach needed to take account of the heating of the samples but also the high electric fields generated are well above the regime in which there are reliable experimental results. This paper describes a framework of theoretical simulation using the finite element method (FEM) that is applicable to both single- and multi-pulse magnetisation processes of (RE)BCO bulk superconductors. The model incorporates the heat equation and provides a convenient way of determining the distribution of trapped field, current density and temperature change within a bulk superconductor at each stage of the magnetisation process. An example of the single-pulse magnetisation of a (RE)BCO bulk is described. Potentially, the model may serve as a cost-effective tool for the optimisation of the bulk geometry and the magnetisation profile in multi-pulse magnetisation processes. © 2010 IOP Publishing Ltd.

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.

Low-field magnetoresistance in La0.7Ca0.3MnO 3 manganite compounds prepared by the spray drying technique

Calcium-substituted lanthanum manganite compounds were synthesized by the spray drying technique. This method - whose main advantages are versatility, high reproducibility and scalability - yields small grain materials of high homogeneity and displaying low-field magnetoresistance effects. We report about the physical and chemical characterizations of these samples in order to investigate the potential interest of spray drying for the production of materials for low-field magnetoresistance applications. We have studied the dependence of the low-field magnetoresistance on the temperature and duration of the thermal treatment applied to the pelletized powders. The issue of the shape anisotropy (demagnetisation effects) influence on the magnetoresistance properties has also been dealt with. © 2005 Springer Science + Business Media, Inc.

Electronic comparison of InAs wurtzite and zincblende phases using nanowire transistors

We compare the electronic characteristics of nanowire field-effect transistors made using single pure wurtzite and pure zincblende InAs nanowires grown from identical catalyst particles. We compare the transfer characteristics and field-effect mobility versus temperature for these devices to better understand how differences in InAs phase govern the electronic properties of nanowire transistors. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.