Materials Science and Engineering Commons^™

Parametric Study Of Reaxff Simulation Parameters For Molecular Dynamics Modeling Of Reactive Carbon Gases, Benjamin David Jensen

Dissertations, Master's Theses and Master's Reports - Open

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Abstract

The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although the Reax Force Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based systems, the simulation settings required for accurate predictions have not been fully explored. Using the ReaxFF, molecular dynamics (MD) simulations are used to simulate the chemical behavior of pure carbon and hydrocarbon reactive gases that are involved in the formation of carbon structures such as graphite, buckyballs, amorphous carbon, and carbon nanotubes. It is determined that the maximum simulation time step that can be used in MD simulations with …

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