Reactive Many-Body Expansion for a Protonated Water Cluster.

We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

Using Level Sets as the basis for a scalable, parallel geometry engine and mesh generation system

The background to this review paper is research we have performed over recent years aimed at developing a simulation system capable of handling large scale, real world applications implemented in an end-to-end parallel, scalable manner. The particular focus of this paper is the use of a Level Set solid modeling geometry kernel within this parallel framework to enable automated design optimization without topological restrictions and on geometries of arbitrary complexity. Also described is another interesting application of Level Sets: their use in guiding the export of a body-conformal mesh from our basic cut-Cartesian background octree - mesh - this permits third party flow solvers to be deployed. As a practical demonstrations meshes of guaranteed quality are generated and flow-solved for a B747 in full landing configuration and an automated optimization is performed on a cooled turbine tip geometry. Copyright © 2009 by W.N.Dawes.

Viscous layer meshes from level sets on cartesian meshes

The long term goal of our work is to enable rapid prototyping design optimization to take place on geometries of arbitrary size in a spirit of a real time computer game. In recent papers we have reported the integration of a Level Set based geometry kernel with an octree-based cut-Cartesian mesh generator, RANS flow solver and post-processing all within a single piece of software - and all implemented in parallel with commodity PC clusters as the target. This work has shown that it is possible to eliminate all serial bottlenecks from the CED Process. This paper reports further progress towards our goal; in particular we report on the generation of viscous layer meshes to bridge the body to the flow across the cut-cells. The Level Set formulation, which underpins the geometry representation, is used as a natural mechanism to allow rapid construction of conformal layer meshes. The guiding principle is to construct the mesh which most closely approximates the body but remains solvable. This apparently novel approach is described and examples given.

A novel, sensitive potentiometric hydrocarbon sensor for high-vacuum applications.

A potentiometric device based on interfacing a solid electrolyte oxygen ion conductor with a thin platinum film acts as a robust, reproducible sensor for the detection of hydrocarbons in high- or ultrahigh-vacuum environments. Sensitivities in the order of approximately 5 x 10(-10) mbar are achievable under open circuit conditions, with good selectivity for discrimination between n-butane on one hand and toluene, n-octane, n-hexane, and 1-butene on the other hand. The sensor's sensitivity may be tuned by operating under constant current (closed circuit) conditions; injection of anodic current is also a very effective means of restoring a clean sensing surface at any desired point. XPS data and potentiometric measurements confirm the proposed mode of sensing action: the steady-state coverage of Oa, which sets the potential of the Pt sensing electrode, is determined by the partial pressure and dissociative sticking probability of the impinging hydrocarbon. The principles established here provide the basis for a viable, inherently flexible, and promising means for the sensitive and selective detection of hydrocarbons under demanding conditions.

Normal shock boundary layer control with various vortex generator geometries

Various vortex generators which include ramp, split-ramp and a new hybrid concept "ramped-vane" are investigated under normal shock conditions with a diffuser at Mach number of 1.3. The dimensions of the computational domain were designed using Reynolds Average Navier-Stokes studies to be representative of the flow in an external-compression supersonic inlet. Using this flow geometry, various vortex generator concepts were studied with Implicit Large Eddy Simulation. In general, the ramped-vane provided increased vorticity compared to the other devices and reduced the separation length downstream of the device centerline. In addition, the size, edge gap and streamwise position respect to the shock were studied for the ramped-vane and it was found that a height of about half the boundary thickness and a large trailing edge gap yielded a fully attached flow downstream of the device. This ramped-vane also provided the largest reduction in the turbulent kinetic energy and pressure fluctuations. Additional benefits include negligible drag while the reductions in boundary layer displacement thickness and shape factor were seen compared to other devices. © 2010 by Sang Lee.

Normal shock boundary layer control with various vortex generator geometries

Various vortex generators which include ramp, split-ramp and a new hybrid concept "ramped-vane" are investigated under normal shock conditions with a diffuser at Mach number of 1.3. The dimensions of the computational domain were designed using Reynolds Average Navier-Stokes studies to be representative of the flow in an external-compression supersonic inlet. Using this flow geometry, various vortex generator concepts were studied with Implicit Large Eddy Simulation. In general, the ramped-vane provided increased vorticity compared to the other devices and reduced the separation length downstream of the device centerline. In addition, the size, edge gap and streamwise position respect to the shock were studied for the ramped-vane and it was found that a height of about half the boundary thickness and a large trailing edge gap yielded a fully attached flow downstream of the device. This ramped-vane also provided the largest reduction in the turbulent kinetic energy and pressure fluctuations. Additional benefits include negligible drag while the reductions in boundary layer displacement thickness and shape factor were seen compared to other devices. © 2011 Elsevier Ltd.