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| Project Title | Development of multithreaded epoxy simulations |
| Summary | The microstructure of epoxies determines their mechanical properties. There's a gap in computational capabilities that makes it difficult to simulate polymerizing epoxies with realistic reaction kinetics over the length scales and time scales relevant to experiments. This project will focus on accelerating and validating dynamic bonding routines in massively multithreaded simulations. |
| Job Description | The student researcher will develop new bonding routines for simulating epoxy polymerization using HOOMD-Blue on NVIDIA GPUs. New reaction kinetics will be prototyped using HOOMD-Blue's python interface. After model verification and validation, the routines will be implemented in CUDA kernels. Simulations performed with the developed bonding algorithms will be used to inform experiments in an industrial collaborator's product development facility in December. |
| Use of Blue Waters | Molecular dynamics simulations performed using HOOMD-Blue will be executed on Blue Waters' XK nodes. Typical debugging jobs will require < 1 hour of wall clock time, and production jobs will require 10 to 100 wall clock hours on a single GPU. Production runs over ~1000 state points will be used to validate simulated morphologies against experiment epoxy measurements. |
| Start Date | 05/05/2017 |
| End Date | 05/05/2018 |
| Location | Boise, Idaho, Jankowski Laboratory, Micron School of Materials Science and Engineering, Boise State University |
| Interns | Monet Alberts
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