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Project TitleImproving Catalyst Lifetime and Selectivity
SummarySome transition metal oxides make great catalysts, but transform into ineffective structures at the high temperatures where we wish to use them. This project focuses on understanding what chemicals can help prevent the catalysts from transforming without harming the catalyst's ability to perform the desired reactions. Molecular dynamics (MD) simulations of small organic molecules on oxide surfaces and within oxide pores will be used to discover the properties of such helpful chemicals.
Job DescriptionThe selected intern will use the HOOMD-Blue simulation package on GPU-accelerated compute nodes to perform MD simulations of small molecule mixtures at catalyst surfaces. Duties include: Initializing mixtures of molecules at the catalyst surface, analyzing and managing the simulation data from hundreds to thousands of MD simulations, investigating and testing interatomic potentials, and writing a manuscript describing these scientific studies in the context of growing as a computational scientist.
Use of Blue WatersThis project will make extensive use of the GPU-accelerated (XK) nodes on BlueWaters for performing the MD simulations. Most simulation jobs will use a single node with a single GPU (the CPU is used for less than 1\\% of the wallclock time; launching CUDA kernels and managing data transfers between Host and Device), though we anticipate some multi-node jobs to calculate molecular diffusion times in large catalyst volumes. We anticipate around 15,000 GPU-hours based on the prior throughput of BlueWaters interns.
Conditions/QualificationsUndergraduate engineering student at Boise State University with bash/git/python exposure through Software Carpentry or an equivalent undergraduate course or research experience.
Start Date05/31/2018
End Date05/31/2019
LocationBoise, ID
Computational Materials Engineering Laboratory
Micron School of Materials Science and Engineering
Boise State University
Interns
Bryton Anderson