Ten STEM students have been named to the XSEDE Scholars program, an outreach and educational effort that reveals the full reach and potential of XSEDE’s resources and services to undergraduates and graduates. This 2016 summer cohort is the sixth generation of this program, which aims to engage with underrepresented groups in computational science.
As part of the XSEDE Scholars program, the scholars attended the Blue Waters Petascale Institute, participated at the XSEDE16 conference with four poster presentations and leading the XSEDE Scholar Lightning Talks (15 talks) and one invited talk. All the XSP scholars will participate in at least six online technical training and mentoring webinars open to XSEDE Scholars and the general public, will network with leaders in the XSEDE research community and will learn about research, internships and other career opportunities via an online community throughout the year. More
XSEDE Scholars program
The team of Quentarius Moore and Dr. Jerzy Leszczynski seek to discover knowledge about the binding interactions of two systems, a single-walled carbon nanotube (SWCNT) and 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin (TPPF 20), to exploit the electronic and mechanical properties of SWCNTs. TPPF 20 ,itself a very aromatic material, is a part of a class of large aromatic dyes called porphyrinoids, which have applications in fields such as electronic devices, photovoltaic cells, medicine, and optical sensors.. The team hypothesizes that the two systems of interest will undergo this same non-covalent interaction and has a goal of studying those interactions in order to assess the potential for this novel material to be implemented for photovoltaic, bio-sensing and pollutant absorbent applications. This study will be carried out by utilizing quantum chemical calculations to model and predict the electronic structure and chemical properties of these systems as well as correct for basis set superposition error. Density functional theory (DFT) will be applied to reveal the binding interactions at different sites with the tool, Gaussian09, being used for executing such calculations. The XSEDE Scholars Program facilitates in the access to resources such as Stampede, which is a great improvement over current resource, as the project is of very large systems. More importantly, the program adds training of HPC, exposure to more fields in computational science, and the social aspect needed to take the research project to advanced levels.