REPU MAGAZINE N 3
2015 REPU Research Projects
2017
nanoREPU
Diego Berrocal - McMaster University
Ayers Laboratory, Canada
The Ayers Group at McMaster University created their own Helpful Open-
source Research Tool for N-fermion systems (HORTON). HORTON was
created to address the need to revamp the existing quantum chemistry
programs. It is a research tool that is computationally-efficient enough to
be helpful, without compromising code-readability and user-friendliness.
Thus, HORTON proves to be a helpful tool to develop and explore new
methods, to interpret the results of electronic structure calculations, and to
interact with other computational modeling software. Diego's work was
based in implementing a new approach of the watershed algorithm for
calculating boundaries between atoms given information about spatial
density. The watershed algorithm is used in computer vision to mark
boundaries in 2D images. Diego extended this algorithm to a 3D space
and fed data from analysis given out by HORTON. During his internship,
he acquired important skills needed to do research in computational
science and many fundamentals of Density Functional Theory.
*Update: Diego is currently a software engineer at eBay.
Fabiola Bravo - McMaster University
Botton Laboratory, Canada
The limited commercialization of polymer electrolyte membrane fuel cells
stems from the sluggish kinetics of the oxygen reduction reaction (ORR).
The great catalytic ORR performance exhibited by platinum (Pt) alloys
has been restrained by the affinity of transition metals to leach out in the
fuel cell environment, leading to shorter operational lifetimes. Hence, it is
desired to employ noble metals (Au, Ir) as alloying elements with Pt, that
provide enhanced electrochemical stability. Pt-Au alloy nanoparticles, in
particular, exhibit extended catalytic durability. However, the introduction
of Au in the Pt lattice decreases its activity due to stronger chemisorption
of oxygen than even pure-Pt. The catalytic activity of Pt-Au nanoparticles
can be synergistically fine-tuned by adding cobalt as the third alloying
element, known to weaken the chemisorption of oxygen by modifying
electronic structure and lattice strain effects. Fabiola studied the synthesis
of Pt/Co/Au alloy nanoparticles in an aqueous medium. She characterized
and synthesized them based on these Pt/Co nanoparticles, and changes in the order of introduction of the
reactants showed an important effect on the morphology of the resulting nanoparticles.
*Update: Fabiola is currently a PhD student at UCSD.
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