Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO

We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a $(\sqrt{5}\times \sqrt{5})R27^{\circ}$ PdO(101) overlayer on Pd(100) in a CO atmosphere. Extensive density-functional theory calculations are used to establish an atomistic pathway for the oxide reduction process. First-principles multi-lattice kMC simulations on the basis of this pathway fully reproduce the experimental temperature dependence of the reduction rate [Fernandes et al., Surf. Sci. 2014, 621, 31-39] and highlight the crucial role of elementary processes special to the boundary between oxide and metal domains.Comment: 19 pages, 10 figure

Heat exchanger with oscillating flow

Various heat exchange apparatuses are described in which an oscillating flow of primary coolant is used to dissipate an incident heat flux. The oscillating flow may be imparted by a reciprocating piston, a double action twin reciprocating piston, fluidic oscillators, or electromagnetic pumps. The oscillating fluid flows through at least one conduit in either an open loop or a closed loop. A secondary flow of coolant may be used to flow over the outer walls of at least one conduit to remove heat transferred from the primary coolant to the walls of the conduit

Implementation of the barotropic vorticity equation on the MPP

A finite difference version of the equations governing two-dimensional, non-divergent flow on a sphere is implemented and integrated on the Massively Parallel Processor (MPP). The MPP's performance is then compared with the Cyber's. The feasibility of using a massively parallel architecture to solve the hydrodynamic equations as they are used in numerical weather prediction (NWP) are described