Parallelization of kinetic Monte Carlo algorithm to simulate AL3Sc precipitation

The present paper reports the precipitation process of Al3Sc structures in an aluminum scandium alloy, which has been simulated with a synchronous parallel kinetic Monte Carlo (spkMC) algorithm. The spkMC implementation is based on the vacancy diffusion mechanism. To filter the raw data generated by the spkMC simulations, the density-based clustering with noise (DBSCAN) method has been employed. spkMC and DBSCAN algorithms were implemented in the C language and using MPI library. The simulations were conducted in the SeARCH cluster located at the University of Minho. The Al3Sc precipitation was successfully simulated at the atomistic scale with the spkMC. DBSCAN proved to be a valuable aid to identify the precipitates by performing a cluster analysis of the simulation results. The achieved simulations results are in good agreement with those reported in the literature under sequential kinetic Monte Carlo simulations (kMC). The parallel implementation of kMC has provided a 4x speedup over the sequential version.

Bioactive ceramics for tissue engineering and regenerative medicine derived from marine sponges

Publicado em "Journal of tissue engineering and regenerative medicine". Vol. 8, suppl. s1 (2014)

Continuous-flow precipitation as a route to prepare highly controlled nanohydroxyapatite

[Excerpt] Hydroxyapatite Ca10(PO4)6(OH)2 (HAp) has been widely used for biomedical purposes because of its exceptional biocompatibility, bioactivity and osteoconductivity [1]. As these properties are directly related to HAp particles characteristics (size, morphology and purity), a very good control of the reaction conditions is required to obtain particles with the desired properties. Usually, HAp is synthesized by wet chemical precipitation in stirred tank batch reactors that often lead to inconsistencies in product specifications due to their low mixing efficiency [2]. (...)

A design of experiments to assess phosphorous removal and crystal properties in struvite precipitation of source separated urine using different Mg sources

Supplementary data associated with this article can be found, in the online version, at: http://dx.doi.org/10.1016/j.cej.2016.03.148.