Molecular processes ultimately determine complicated large-scale processes such as combustion, heterogeneous catalysis, polymer formation, battery discharge, material degradation, etc. The complexity of such systems, including dynamical effects preclude a description of these processes with quantum chemistry methods. Reactive molecular dynamics techniques such as ReaxFF afford insight at the atomistic level for systems up to hundreds of thousands atoms for timescales up to a few ns.[1] Accelerated dynamics techniques give access to even longer time scales at the molecular level, enabling better integration with mesoscale tools for multi-scale methods. We will introduce a few available acceleration techniques, including fbMC [2] and CVHD [3]. We will discuss how automated detection tools [4] give both qualitative and quantitative insight in a complex reactive system such as combustion. Reaction pathways can be mapped out and browsed, while reaction rates are automatically determined from the reactive events. These tools will also help, in conjunction with the available DFT tools and automated Monte Carlo optimizer [5] in the ADF Modeling Suite to reparameterize ReaxFF force fields. We will also briefly discuss the advantage of having DFT, DFTB, ReaxFF and fluid thermodynamics (COSMO-SAC + COSMO-RS) in a comprehensive software package, with an integrated graphical interface and extensive cross-module python scripting tools.

Accelerated reactive dynamics and automated reaction detection for ReaxFF

256th National Meeting (2018)

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