In this talk I will discuss a formulation of rate theory in the presence of extended interfaces from an underlying microscopic perspective. Specifically, using the relationship between the rate of a reactive event and the partition function associated with those reactive paths, I will show how rate constants can vary through space and how such variability can be studied efficiently with molecular simulations. Using these theoretical developments, I will discuss examples of aqueous chemistries like hydrolysis and ion pair dissociatation and how they are modulated near a liquid vapor interface. General microscopic mechanisms for the rate enchancement and supression at liquid-vapor interfaces will be established.

Towards a statistical mechanics of reactions at liquid-vapor interfaces

ACS Spring 2022

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