HEMI Short Course: ReaxFF Based Reactive Molecular Dynamics Simulations

A short course on ReaxFF based reactive molecular dynamics simulations
When: April 20-21, 2017

Instructor: Dr. Adri C.T. van Duin, Professor in Mechanical Engineering, Penn State, CTO of RxFF_Consulting, LLC

Location: Johns Hopkins University, Homewood Campus, Baltimore, MD

About the course:

This one-and-a-half day short course will discuss the background, development and application of the ReaxFF reactive force field method. This method enables fully reactive, fully dynamical atomistic-scale simulations for realistic, complex materials and molecules.

Topics on the first day will include 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 will be provided – including applications to combustion, catalysis, material failure, batteries, fuel cells, high-energy materials and emerging applications to biomolecules.

Topics on the second day will include 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 will be provided.

About the instructor:

Adri van Duin is professor in Mechanical Engineering at Penn State and is the Director for the Material Computation Center – one of the centers within the Penn State Material Research Institute. He has over 20 years of experience with the development and application of empirical force fields and is the inventor and main developer of the ReaxFF reactive force field method (van Duin, Dasgupta, Lorant and Goddard, J.Phys.Chem. A 2001, 105, 9396). He has published over 350 papers in peer-reviewed journals, including over 250 related to ReaxFF development and applications. He is also CTO and co-owner of RxFF_Consulting.LLC – a company founded to assist industrial and academic groups in the development and application of ReaxFF parameter sets. He extensively collaborates with software developers in the atomistic domain and has substantial experience teaching atomistic-scale concepts to engineers and scientists

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