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.

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.