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.

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.

Magnetic properties of drilled bulk high-temperature superconductors filled with a ferromagnetic powder

It is shown that filling the holes of a drilled bulk high-temperature superconductor (HTS) with a soft ferromagnetic powder enhances its trapping properties. The magnetic properties of the trapped field magnet are characterized by Hall probe mapping and magnetization measurements. This analysis is completed by a numerical model based on a 3D finite-element method where the conductivity of the superconducting material is described by a power law while the permeability of the ferromagnetic material is fixed to a given value and is considered uniform. Numerical results support the experimental observations. In particular, they confirm the increase of trapped flux that is observed with Hall probe mapping after impregnation. © 2011 IOP Publishing Ltd.

Influence of ion energy and substrate temperature on the optical and electronic properties of tetrahedral amorphous carbon (ta-C) films

The properties of amorphous carbon (a-C) deposited using a filtered cathodic vacuum arc as a function of the ion energy and substrate temperature are reported. The sp3 fraction was found to strongly depend on the ion energy, giving a highly sp3 bonded a-C denoted as tetrahedral amorphous carbon (ta-C) at ion energies around 100 eV. The optical band gap was found to follow similar trends to other diamondlike carbon films, varying almost linearly with sp2 fraction. The dependence of the electronic properties are discussed in terms of models of the electronic structure of a-C. The structure of ta-C was also strongly dependent on the deposition temperature, changing sharply to sp2 above a transition temperature, T1, of ≈200°C. Furthermore, T1 was found to decrease with increasing ion energy. Most film properties, such as compressive stress and plasmon energy, were correlated to the sp3 fraction. However, the optical and electrical properties were found to undergo a more gradual transition with the deposition temperature which we attribute to the medium range order of sp2 sites. We attribute the variation in film properties with the deposition temperature to diffusion of interstitials to the surface above T1 due to thermal activation, leading to the relaxation of density in context of a growth model. © 1997 American Institute of Physics.

Calculating transport AC losses in stacks of high temperature superconductor coated conductors with magnetic substrates using FEM

In this paper, the authors investigate the electromagnetic properties of stacks of high temperature superconductor (HTS) coated conductors with a particular focus on calculating the total transport AC loss. The cross-section of superconducting cables and coils is often modeled as a two-dimensional stack of coated conductors, and these stacks can be used to estimate the AC loss of a practical device. This paper uses a symmetric two dimensional (2D) finite element model based on the H formulation, and a detailed investigation into the effects of a magnetic substrate on the transport AC loss of a stack is presented. The number of coated conductors in each stack is varied from 1 to 150, and three types of substrate are compared: non-magnetic weakly magnetic and strongly magnetic. The non-magnetic substrate model is comparable with results from existing models for the limiting cases of a single tape (Norris) and an infinite stack (Clem). The presence of a magnetic substrate increases the total AC loss of the stack, due to an increased localized magnetic flux density, and the stronger the magnetic material, the further the flux penetrates into the stack overall. The AC loss is calculated for certain tapes within the stack, and the differences and similarities between the losses throughout the stack are explained using the magnetic flux penetration and current density distributions in those tapes. The ferromagnetic loss of the substrate itself is found to be negligible in most cases, except for small magnitudes of current. Applying these findings to practical applications, where AC transport current is involved, superconducting coils should be wound where possible using coated conductors with a non-magnetic substrate to reduce the total AC loss in the coil. © 2011 Elsevier B.V. All rights reserved.

Magnetic shielding properties of a superconducting hollow cylinder containing slits: Modelling and experiment

This paper deals with the magnetic properties of bulk high temperature superconducting cylinders used as magnetic shields. We investigate, both numerically and experimentally, the magnetic properties of a hollow cylinder with two axial slits which cut the cylinder in equal halves. Finite element method modelling has been used with a three-dimensional geometry to help us in understanding how the superconducting currents flow in such a cut cylinder and therefore how the magnetic shielding properties are affected, depending on the magnetic field orientation. Modelling results show that the slits block the shielding current flow and act as an entrance channel for the magnetic flux lines. The contribution of the slits to the total flux density that enters the cylinder is studied through the angle formed between the applied field and the internal field. The modelled data agree nicely with magnetic shielding properties measured on a bulk Bi-2212 hollow cylinder at 77K. The results demonstrate that the magnetic flux penetration in such a geometry can be modelled successfully using only two parameters of the superconductor (constant J c and n value), which were determined from magnetic measurements on the plain cylinder. © 2012 IOP Publishing Ltd.

Numerical study of the shielding properties of macroscopic hybrid ferromagnetic/superconductor hollow cylinders

We study the magnetic shielding properties of hybrid ferromagnetic/ superconductor (F/S) structures consisting of two coaxial cylinders, with one of each material. We use an axisymmetric finite-element model in which the electrical properties of the superconducting tube are modeled by a nonlinear E-J power law with a magnetic-field-dependent critical current density whereas the magnetic properties of the ferromagnetic material take saturation into account. We study and compare the penetration of a uniform axial magnetic field in two cases: 1) a ferromagnetic tube placed inside a larger superconducting tube (Ferro-In configuration) and 2) a ferromagnetic tube placed outside the superconducting one (Ferro-Out configuration). In both cases, we assess how the ferromagnetic tube improves the shielding properties of the sole superconducting tube. The influence of the geometrical parameters of the ferromagnetic tube is also studied: It is shown that, upon an optimal choice of the geometrical parameters, the range of magnetic fields that are efficiently shielded by the high-temperature superconductor tube alone can be increased by a factor of up to 7 (2) in a Ferro-Out (Ferro-In) configuration. The optimal configuration uses a 1020 carbon steel with a thickness of 2 mm and a height that is half that of the superconducting cylinder (80 mm). © 2009 IEEE.