Particle-in-Cell algorithms for emerging computer architectures

AbstractWe have designed Particle-in-Cell algorithms for emerging architectures. These algorithms share a common approach, using fine-grained tiles, but different implementations depending on the architecture. On the GPU, there were two different implementations, one with atomic operations and one with no data collisions, using CUDA C and Fortran. Speedups up to about 50 compared to a single core of the Intel i7 processor have been achieved. There was also an implementation for traditional multi-core processors using OpenMP which achieved high parallel efficiency. We believe that this approach should work for other emerging designs such as Intel Phi coprocessor from the Intel MIC architecture

Influence of (Al, Fe, Mg) impurities on triclinic Ca \u3c inf\u3e 3 SiO \u3c inf\u3e 5 : Interpretations from DFT calculations

Ca3SiO5 and its polymorphic representations are the dominant phase(s) present in ordinary portland cement (OPC). As environmental pressures bracket the production of OPC, there is increasing emphasis on designing newer, more efficient OPC chemistries. While minor impurities in the form of (Al, Fe, Mg) are long understood to have substantial influences on the structure and reactivity of the siliceous cementing phases, specific details at the atomistic level remain unclear. In this paper, we report the results of first-principles calculations performed at the density functional level of theory (DFT), on triclinic Ca3SiO5, a template phase of relevance to OPC doped with (Al, Fe, Mg) species. Focus is devoted toward understanding modifications induced in (a) the lattice and crystallographic parameters, (b) the mechanical properties, and (c) the electronic descriptors of the silicate. Special efforts are devoted to identify preferred atomic substitution sites and to rank the stability of different phases using thermochemical descriptors. The results suggest that the presence of (Al, Fe, Mg) impurities in the silicate lattice modifies charge localization and exchange, contributing a new means toward interpreting and steering cementing phase reactivity, by careful manipulations of their impurity distributions. © 2014 American Chemical Society