Dr. Adri C.T. Van Duin Presents HEMI Short Course on ReaxFF Based Reactive Molecular Dynamics Simulations

Apr 21, 2017 | No Comments | By Michelle Pagano

Many thanks to Dr. Adri C.T. van Duin, Professor in Mechanical Engineering at Penn State and CTO of RxFF_Consulting, LLC, for holding a one-and-a-half day short course discussing the background, development and application of the ReaxFF reactive force field method.

Topics on the first day included a description of the ReaxFF concepts – and a comparison with alternative quantum mechanical and empirical force field based tools for simulations of chemical reactions. Furthermore, a detailed overview of current ReaxFF applications was provided – including applications to combustion, catalysis, material failure, batteries, fuel cells, high-energy materials and emerging applications to biomolecules.

Topics on the second day included a discussion of the currently available software frameworks that include ReaxFF and a series of practical examples – including short examples demonstrating system building, minimization, equilibration, simulations and simulation analysis. Finally, an overview of future ReaxFF directions was provided.

Click here for more information on upcoming HEMI short courses.

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