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.

Semi-implicit second order finite volume jet stream computations

Semi-implicit, second order temporal and spatial finite volume computations of the flow in a differentially heated rotating annulus are presented. For the regime considered, three cyclones and anticyclones separated by a relatively fast moving jet of fluid or "jet stream" are predicted. Two second order methods are compared with, first order spatial predictions, and experimental measurements. Velocity vector plots are used to illustrate the predicted flow structure. Computations made using second order central differences are shown to agree best with experimental measurements, and to be stable for integrations over long time periods (> 1000s). No periodic smoothing is required to prevent divergence.

Finite element analysis of compressor disc heat transfer using the transient conduction method with sparse boundary collocation points

Surface temperature measurements from two discs of a gas turbine compressor rig are used as boundary conditions for the transient conduction solution (inverse heat transfer analysis). The disc geometry is complex, and so the finite element method is used. There are often large radial temperature gradients on the discs, and the equations are therefore solved taking into account the dependence of thermal conductivity on temperature. The solution technique also makes use of a multigrid algorithm to reduce the solution time. This is particularly important since a large amount of data must be analyzed to obtain correlations of the heat transfer. The finite element grid is also used for a network analysis to calculate the radiant heat transfer in the cavity formed between the two compressor discs. The work discussed here proved particularly challenging as the disc temperatures were only measured at four different radial locations. Four methods of surface temperature interpolation are examined, together with their effect on the local heat fluxes. It is found that the choice of interpolation method depends on the available number of data points. Bessel interpolation gives the best results for four data points, whereas cubic splines are preferred when there are considerably more data points. The results from the analysis of the compressor rig data show that the heat transfer near the disc inner radius appears to be influenced by the central throughflow. However, for larger radii, the heat transfer from the discs and peripheral shroud is found to be consistent with that of a buoyancy-induced flow.

Linear multiscale analysis and finite element validation of stretching and bending dominated lattice materials

The paper presents a multiscale procedure for the linear analysis of components made of lattice materials. The method allows the analysis of both pin-jointed and rigid-jointed microtruss materials with arbitrary topology of the unit cell. At the macroscopic level, the procedure enables to determine the lattice stiffness, while at the microscopic level the internal forces in the lattice elements are expressed in terms of the macroscopic strain applied to the lattice component. A numeric validation of the method is described. The procedure is completely automated and can be easily used within an optimization framework to find the optimal geometric parameters of a given lattice material. © 2011 Elsevier Ltd. All rights reserved.

Trading the stability of finite zeros for global stabilization of nonlinear cascade systems

This note analyzes the stabilizability properties of nonlinear cascades in which a nonminimum phase linear system is interconnected through its output to a Stable nonlinear system. It is shown that the instability of the zeros of the linear System can be traded with the stability of the nonlinear system up to a limit fixed by the growth properties of the cascade interconnection term. Below this limit, global stabilization is achieved by smooth static-state feedback. Beyond this limit, various examples illustrate that controllability of the cascade may be lost, making it impossible to achieve large regions of attractions.

Trading the stability of finite zeros for global stabilization of nonlinear cascade systems

This paper analyzes the stabilizability properties of nonlinear cascades in which a nonminimum phase linear system is interconnected through its output to a stable nonlinear system. It is shown that the instability of the zeros of the linear system can be traded with the stability of the nonlinear system up to a limit fixed by the growth properties of the cascade interconnection term. Below this limit, global stabilization is achieved by smooth static state feedback. Beyond this limit, various examples illustrate that controllability of the cascade may be lost, making it impossible to achieve large regions of attractions.

The impact of sand slugs against beams and plates: Coupled discrete particle/finite element simulations

The impact of a slug of dry sand particles against a metallic sandwich beam or circular sandwich plate is analysed in order to aid the design of sandwich panels for shock mitigation. The sand particles interact via a combined linear-spring-and-dashpot law whereas the face sheets and compressible core of the sandwich beam and plate are treated as rate-sensitive, elastic-plastic solids. The majority of the calculations are performed in two dimensions and entail the transverse impact of end-clamped monolithic and sandwich beams, with plane strain conditions imposed. The sand slug is of rectangular shape and comprises a random loose packing of identical, circular cylindrical particles. These calculations reveal that loading due to the sand is primarily inertial in nature with negligible fluid-structure interaction: the momentum transmitted to the beam is approximately equal to that of the incoming sand slug. For a slug of given incoming momentum, the dynamic deflection of the beam increases with decreasing duration of sand-loading until the impulsive limit is attained. Sandwich beams with thick, strong cores significantly outperform monolithic beams of equal areal mass. This performance enhancement is traced to the "sandwich effect" whereby the sandwich beams have a higher bending strength than that of the monolithic beams. Three-dimensional (3D) calculations are also performed such that the sand slug has the shape of a circular cylindrical column of finite height, and contains spherical sand particles. The 3D slug impacts a circular monolithic plate or sandwich plate and we show that sandwich plates with thick strong cores again outperform monolithic plates of equal areal mass. Finally, we demonstrate that impact by sand particles is equivalent to impact by a crushable foam projectile. The calculations on the equivalent projectile are significantly less intensive computationally, yet give predictions to within 5% of the full discrete particle calculations for the monolithic and sandwich beams and plates. These foam projectile calculations suggest that metallic foam projectiles can be used to simulate the loading by sand particles within a laboratory setting. © 2013 Elsevier Ltd.

Finite horizon LQR control with limited controller-system communication

We consider finite-horizon LQR control with limited controller-system communication. Within a time-horizon T , the controller can only communicate with the system d

Cabaret finite-difference schemes for the one-dimensional Euler equations

In the present paper we consider second order compact upwind schemes with a space split time derivative (CABARET) applied to one-dimensional compressible gas flows. As opposed to the conventional approach associated with incorporating adjacent space cells we use information from adjacent time layer to improve the solution accuracy. Taking the first order Roe scheme as the basis we develop a few higher (i.e. second within regions of smooth solutions) order accurate difference schemes. One of them (CABARET3) is formulated in a two-time-layer form, which makes it most simple and robust. Supersonic and subsonic shock-tube tests are used to compare the new schemes with several well-known second-order TVD schemes. In particular, it is shown that CABARET3 is notably more accurate than the standard second-order Roe scheme with MUSCL flux splitting.

Lateral response of monopiles using centrifuge testing and finite element analysis

Offshore wind capacity is expected to grow exponentially over the next decade resulting in the production of a considerable amount of renewable energy. Monopiles are currently the most popular type of foundation for supporting offshore wind turbines in shallow to medium depth waters. In this paper, the load-deformation response of a 3.8 m diameter monopile installed in soft clays when subjected to axial and lateral loading is investigated using centrifuge testing and soil pore-fluid coupled three-dimensional finite element analysis. Monopile deformation is principally assessed in terms of its lateral displacements and bending moments. Its behaviour as a short rigid pile is discussed using concepts such as its rotation at mudline and the pile depth at which pivoting occurs. © 2014 Taylor & Francis Group.