Acid-base reactions are involved in numerous heterogeneous atmospheric chemical processes.  In this talk, I will present results from our recent first-principles molecular dynamics simulations, which consist of integrating classical equations of motion for the nuclei using forces derived from electronic structure calculations (in our case, based on density functional theory), to investigate acid dissociation at aqueous interfaces.  I will discuss the similarities and differences between acid dissociation in bulk solution and at interfaces, and the role of the solvation of the reactants and products in determining the extent of dissociation.  The specific examples to be considered include the atmospherically relevant acids HNO3, HCl, and HBr, and the simulation results will be compared to available spectroscopic data.

First principles molecular dynamics studies of acid dissociation at the air-water interface

243rd National Meeting (2012)

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