A Newton algorithm for invariant subspace computation with large basins of attraction

We study the global behaviour of a Newton algorithm on the Grassmann manifold for invariant subspace computation. It is shown that the basins of attraction of the invariant subspaces may collapse in case of small eigenvalue gaps. A Levenberg-Marquardt-like modification of the algorithm with low numerical cost is proposed. A simple strategy for choosing the parameter is shown to dramatically enlarge the basins of attraction of the invariant subspaces while preserving the fast local convergence.

Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Flow of wet powder in a conical centrifugal filter-an analytical model

A one-dimensional analytical model is developed for the steady state, axisymmetric, slender flow of saturated powder in a rotating perforated cone. Both the powder and the fluid spin with the cone with negligible slip in the hoop direction. They migrate up the wall of the cone along a generator under centrifugal force, which also forces the fluid out of the cone through the powder layer and the porous wall. The flow thus evolves from an over-saturated paste at inlet into a nearly dry powder at outlet. The powder is treated as a Mohr-Coulomb granular solid of constant void fraction and permeability. The shear traction at the wall is assumed to be velocity and pressure dependent. The fluid is treated as Newtonian viscous. The model provides the position of the colour line (the transition from over- to under-saturation) and the flow velocity and thickness profiles over the cone. Surface tension effects are assumed negligible compared to the centrifugal acceleration. Two alternative conditions are considered for the flow structure at inlet: fully settled powder at inlet, and progressive settling of an initially homogeneous slurry. The position of the colour line is found to be similar for these two cases over a wide range of operating conditions. Dominant dimensionless groups are identified which control the position of the colour line in a continuous conical centrifuge. Experimental observations of centrifuges used in the sugar industry provide preliminary validation of the model. © 2011 Elsevier Ltd.

The rise heights of low-and high-Froude-number turbulent axisymmetric fountains

We present the results of an experimental investigation across a broad range of source Froude numbers, 0. 4 ≤ Fr 0 ≤ 45, into the dynamics, morphology and rise heights of Boussinesq turbulent axisymmetric fountains in quiescent uniform environments. Typically, these fountains are thought to rise to an initial height, z i, before settling back and fluctuating about a lesser (quasi-) steady height, z ss. Our measurements show that this is not always the case and the ratio of the fountain's initial rise height to steady rise height, λ = z i/z ss, varies widely, 0. 5 ≈ λ ≈ 2, across the range of Fr 0 investigated. As a result of near-ideal start-up conditions provided by the experimental set-up we were consistently able to form a vortex at the fountain's front. This enabled new insights into two features of the initial rise of turbulent fountains. Firstly, for 1. 0 ≈ Fr 0 ≈ 1. 7 the initial rise height is less than the steady rise height. Secondly, for Fr 0 ≈ 5. 5, the vortex formed at the fountain's front pinches off, separates from the main body and rises high above the fountain; there is thus a third rise height to consider, namely, the maximum vortex rise height, z v. From our observations we propose classifying turbulent axisymmetric fountains into five regimes (as opposed to the current three regimes) and present detailed descriptions of the flow in each. Finally, based on an analysis of the rise height fluctuations and the width of fountains in (quasi-) steady state we provide further insight into the physical cause of height fluctuations. © 2011 Cambridge University Press.