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.

Projective Limit Random Probabilities on Polish Spaces

A pivotal problem in Bayesian nonparametrics is the construction of prior distributions on the space M(V) of probability measures on a given domain V. In principle, such distributions on the infinite-dimensional space M(V) can be constructed from their finite-dimensional marginals---the most prominent example being the construction of the Dirichlet process from finite-dimensional Dirichlet distributions. This approach is both intuitive and applicable to the construction of arbitrary distributions on M(V), but also hamstrung by a number of technical difficulties. We show how these difficulties can be resolved if the domain V is a Polish topological space, and give a representation theorem directly applicable to the construction of any probability distribution on M(V) whose first moment measure is well-defined. The proof draws on a projective limit theorem of Bochner, and on properties of set functions on Polish spaces to establish countable additivity of the resulting random probabilities.

Experimental investigation into parameters governing corner interactions for transonic shock wave/ boundary layer interactions

Experiments were conducted investigating the interaction between a normal shock wave and a corner boundary layer in a constant area rectangular duct. Active corner suction and passive blowing were applied to manipulate the natural corner flows developing in the working section of the Cambridge University supersonic wind tunnel. In addition robust vane micro-vortex generators were applied to the corners of the working section. Experiments were conducted at Mach numbers of M∞=1.4 and 1.5. Flow visualisation was carried out through schlieren and surface oil flow, while static pressures were recorded via floor tappings. The results indicate that an interplay occurs between the corner flow and the centre line flow. It is believed that corner flow separation acts to induce a shock bifurcation, which in turn leads to a smearing of the adverse pressure gradient elsewhere. In addition the blockage effect from the corners was seen to result in a reacceleration of the subsonic post-shock flow. As a result manipulation of the corner regions allows a separated or attached centre line flow to be observed at the same Mach number. Copyright © 2010 by Babinsky, Burton, Bruce.

Corner effect and asymmetry in transonic channel flows

An experimental and numerical investigation into transonic shock/boundary-layer interactions in rectangular ducts has been performed. Experiments have shown that flow development in the corners of transonic shock/boundary-layer interactions in confined channels can have a significant impact on the entire flowfield. As shock strength is increased from M∞ = 1:3 to 1.5, the flowfield becomes very slightly asymmetrical. The interaction of corner flows with one another is thought to be a potential cause of this asymmetry. Thus, factors that govern the size of corner interactions (such as interaction strength) and their proximity to one another (such as tunnel aspect ratio) can affect flow symmetry. The results of the computational study show reasonable agreement with experiments, although simulations with particular turbulence models predict highly asymmetrical solutions for flows that were predominantly symmetrical in experiments. These discrepancies are attributed to the tendency of numerical schemes to overprediction corner-interaction size, and this also accounts for why computational fluid dynamics predicts the onset of asymmetry at lower shock strengths than in experiments. The findings of this study highlight the importance of making informed decisions about imposing artificial constraints on symmetry and boundary conditions for internal transonic flows. Future effort into modeling corner flows accurately is required. Copyright © 2011 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.