"MOLECULAR MODELING OF CONDENSED PHASE REACTIONS" 

Baptiste Martin, MSE PhD Candidate 

Advisor: Professor Alejandro Strachan

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ABSTRACT

Modeling a reactive phenomenon at the atomic scale is a challenging task due to mismatching timescales between phenomena and traditional methods like MD, necessitating a method capable of bridging this gap. Kinetic Monte Carlo is a powerful technique for addressing this issue, as it focuses solely on the events and their probabilities of occurring, enabling efficient exploration of reactive process over longer timescales. There is considerable interest in applying this KMC to describe reactive phenomena in the condensed phase. Consequently, several research teams worked on enhancing the scalability of this method through parallelism. By leveraging parallelism, this approach overcomes the periodic boundary problem, making this approach more suitable for large systems or long-range dynamic phenomena.