Contributing to the Development of the Metadynamics Methodology for Studying Chemical Reactions
Fu, Christopher Dennis
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The exploration and characterization of chemical reactions has been and will continue to be an active area of research across many scientific disciplines. However, due to the inherent complexities of reacting systems (i.e., the number of species and mechanisms that can occur), obtaining a clear understanding of the various sub-processes that take place can be an arduous and near-impossible task experimentally. With perpetual advancements in hardware, algorithms, and theory, computational tools and methods (e.g., molecular dynamics simulations) are increasingly appealing to use to complement experiments and help drive research forward. Simulations, unfortunately, come with their own set of drawbacks. To paraphrase Hippocrates, time steps are short, simulations long, transitions fleeting, assumptions perilous, and judgment difficult. Herein, we improve upon existing methods, and develop novel ones, to help address these challenges and pave the way for these types of computational methods to be practical tools for resolving complex reacting systems.
- Chemical engineering