Ostwald ripening in catalyst nanoparticles has been shown to be responsible for the early termination of growth of carbon nanotubes, a major barrier for the realization of high-performance nanocomposites.  Ostwald ripening occurs on a timescale of minutes, and existing atomistic computational models of Ostwald ripening are limited to much shorter timescales. In addition, parameters needed for an accurate simulation (e.g., atomic migration barrier height, surface interaction energies) are not easily accessible. We have created a materials informatics framework that automatically maps the parameter space of kinetic Monte Carlo (kMC) simulations of Ostwald ripening in iron catalyst particles. In this framework, descriptors that encapsulate simulation results are automatically created, Quantitative Structure Activity Relationship (QSAR) models are built, and new simulations based on previous QSAR results are launched and evaluated.  We show that our framework can bridge the timescale gap and thus allow for accelerated design of materials.

Creating a chemical informatics approach to accelerating materials simulations

244th National Meeting (2012)

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